NP-MRD: Showing NP-Card for A-503083 E (NP0005647)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:39 UTC

Updated at

2021-07-15 16:52:36 UTC

NP-MRD ID

NP0005647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-503083 E

Provided By

NPAtlas

Description

2-{[3,4-Dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl]ethanimidic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). A-503083 E is found in Streptomyces sp. SANK 62799. Based on a literature review very few articles have been published on 2-{[3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 60 62  0  0  0  0            999 V2000
    8.0166   -0.1570   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5385   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.2698   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.4262   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1914    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.3756    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.8250    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -1.2569    3.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.3410    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0548   -2.0783    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.1372    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376    0.3905    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.2255    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    2.4309   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.6146   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.3502    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    0.4871    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268    1.2218    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.2612    0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2523    1.2375    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    0.5357    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    0.5412    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.2827    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.2970    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    1.9924    0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    1.9403    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    2.6197   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.1624   -0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4013   -1.0015   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -1.6007   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.7920   -1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.0519   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.0432   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8238   -1.3467   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.5293   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.6303    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.9516   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    0.7431   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.0351   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.0187    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.9295    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.4917    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.5426    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -2.5366   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.7084    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.4938    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.9095   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.5363   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7491   -0.0386    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2488    2.5607    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4789   -3.7211   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -2.7257   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9300   -1.0008   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.6370   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.2549   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36  5  1  0  0  0  0
 33 17  1  0  0  0  0
 26 20  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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 35 58  1  0  0  0  0
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 35 60  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0166   -0.1570   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5385   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.2698   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.4262   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1914    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.3756    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.8250    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -1.2569    3.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.3410    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4161    0.1372    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376    0.3905    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.2255    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    2.4309   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.6146   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.3502    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118213D          

 60 62  0  0  0  0            999 V2000
    8.0166   -0.1570   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5385   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.2698   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.4262   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1914    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.3756    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.8250    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -1.2569    3.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.3410    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0548   -2.0783    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.1372    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376    0.3905    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.2255    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    2.4309   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.6146   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.3502    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8013    0.5412    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.2827    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.2970    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2359    1.9403    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    2.6197   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.1624   -0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4013   -1.0015   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -1.6007   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.7920   -1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.0519   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.0432   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8238   -1.3467   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.5293   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.6303    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.9516   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    0.7431   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.0351   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.0187    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.9295    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.4917    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.5426    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -2.5366   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.7084    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.4938    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.9095   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.5363   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.3955    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    2.2473   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491   -0.0386    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -0.0356    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    2.5607    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.5278   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -3.7211   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -2.7257   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.5927   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.0008   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.6370   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.2549   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36  5  1  0  0  0  0
 33 17  1  0  0  0  0
 26 20  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  1  0  0  0
 10 44  1  0  0  0  0
 11 45  1  1  0  0  0
 13 46  1  1  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 17 49  1  1  0  0  0
 19 50  1  6  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  6  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 33 57  1  6  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C(O[C@@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@@]2([H])O[C@]([H])(N3C([H])=C([H])C(=O)N([H])C3=O)[C@]([H])(OC(=O)N([H])[H])[C@]2([H])OC([H])([H])[H])[C@@]1([H])O[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O13/c1-31-10-11(34-15(13(10)36-18(21)29)23-4-3-8(25)22-19(23)30)12(14(20)27)35-17-9(26)6(24)5-7(33-17)16(28)32-2/h3-6,9-13,15,17,24,26H,1-2H3,(H2,20,27)(H2,21,29)(H,22,25,30)/t6-,9+,10-,11+,12-,13-,15+,17+/m1/s1

> <INCHI_KEY>
YPTJPYWKFYBXSN-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O13

> <MOLECULAR_WEIGHT>
516.416

> <EXACT_MASS>
516.133986849

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13813748625774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3S,4R)-2-[(R)-carbamoyl[(2S,3R,4R,5S)-4-(carbamoyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-3.113943735666668

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343414007835637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70030667159337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4546164498025176

> <JCHEM_POLAR_SURFACE_AREA>
248.49999999999997

> <JCHEM_REFRACTIVITY>
110.2079

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R,5S,6R)-6-[(R)-carbamoyl[(2S,3R,4R,5S)-4-(carbamoyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0166   -0.1570   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5385   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.2698   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.4262   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1914    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.3756    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.8250    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -1.2569    3.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.3410    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0548   -2.0783    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.1372    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376    0.3905    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.2255    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    2.4309   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.6146   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.3502    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    0.4871    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268    1.2218    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.2612    0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2523    1.2375    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    0.5357    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    0.5412    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.2827    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.2970    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    1.9924    0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    1.9403    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    2.6197   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.1624   -0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4013   -1.0015   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -1.6007   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.7920   -1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.0519   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.0432   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8238   -1.3467   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.5293   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.6303    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.9516   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    0.7431   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.0351   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.0187    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.9295    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.4917    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.5426    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -2.5366   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.7084    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.4938    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.9095   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.5363   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.3955    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    2.2473   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491   -0.0386    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -0.0356    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    2.5607    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.5278   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -3.7211   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -2.7257   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.5927   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.0008   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.6370   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.2549   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36  5  1  0
 33 17  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  9 43  1  1
 10 44  1  0
 11 45  1  1
 13 46  1  1
 15 47  1  0
 15 48  1  0
 17 49  1  1
 19 50  1  6
 21 51  1  0
 22 52  1  0
 25 53  1  0
 28 54  1  6
 31 55  1  0
 31 56  1  0
 33 57  1  6
 35 58  1  0
 35 59  1  0
 35 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.017  -0.157  -1.390  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.950  -0.539  -0.573  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.871   0.270  -0.336  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.791   1.426  -0.860  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.777  -0.191   0.538  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.834  -1.376   1.089  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.740  -1.825   1.957  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.874  -1.257   3.219  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.418  -1.341   1.392  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.055  -2.078   0.283  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.416   0.137   1.143  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.438   0.391   0.172  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.445   1.226   0.640  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.462   2.431  -0.229  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.346   2.615  -1.312  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.362   3.350   0.010  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.873   0.487   0.554  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.927   1.222   1.022  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.921   1.261   0.090  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.252   1.238   0.672  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.531   0.536   1.772  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.801   0.541   2.287  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.768   1.283   1.643  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.955   1.297   2.112  0.00  0.00           O+0
HETATM   25  N   UNK     0      -6.499   1.992   0.536  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.236   1.940   0.090  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.986   2.620  -0.968  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.680   0.162  -0.874  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.401  -1.002  -0.665  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.251  -1.601  -1.588  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.910  -2.792  -1.205  0.00  0.00           N+0
HETATM   32  O   UNK     0      -4.379  -1.052  -2.696  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.175  -0.043  -0.799  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.824  -1.347  -1.041  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.030  -1.529  -2.138  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.687   0.630   0.775  0.00  0.00           O+0
HETATM   37  H   UNK     0       8.273  -0.952  -2.140  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.779   0.743  -1.967  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.891   0.035  -0.711  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.670  -2.019   0.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.659  -2.930   2.030  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.714  -1.492   3.672  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.644  -1.543   2.183  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.871  -2.537  -0.038  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.105   0.708   2.063  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.652   1.494   1.679  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.564   1.910  -2.040  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.828   3.536  -1.396  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.761  -0.396   1.245  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.832   2.247  -0.446  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.749  -0.039   2.256  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.049  -0.036   3.199  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.249   2.561   0.047  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.900   0.528  -1.901  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.479  -3.721  -1.386  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.832  -2.726  -0.740  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.675   0.593  -1.573  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.930  -1.001  -2.100  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.184  -2.637  -2.203  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.594  -1.255  -3.055  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9   41                                             
CONECT    8    7   42                                                       
CONECT    9    7   10   11   43                                             
CONECT   10    9   44                                                       
CONECT   11    9   12   36   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   17   46                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   47   48                                                  
CONECT   16   14                                                            
CONECT   17   13   18   33   49                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   50                                             
CONECT   20   19   21   26                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   53                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26                                                            
CONECT   28   19   29   33   54                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   55   56                                                  
CONECT   32   30                                                            
CONECT   33   28   34   17   57                                             
CONECT   34   33   35                                                       
CONECT   35   34   58   59   60                                             
CONECT   36   11    5                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   25                                                            
CONECT   54   28                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    8.0166   -0.1570   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5385   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.2698   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    1.4262   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1914    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.3756    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.8250    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -1.2569    3.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.3410    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0548   -2.0783    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.1372    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376    0.3905    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.2255    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    2.4309   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.6146   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.3502    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    0.4871    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268    1.2218    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.2612    0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2523    1.2375    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    0.5357    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    0.5412    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.2827    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.2970    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    1.9924    0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    1.9403    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    2.6197   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.1624   -0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4013   -1.0015   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -1.6007   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.7920   -1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.0519   -2.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.0432   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8238   -1.3467   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.5293   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.6303    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.9516   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    0.7431   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.0351   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.0187    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.9295    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.4917    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.5426    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -2.5366   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.7084    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.4938    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.9095   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.5363   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.3955    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    2.2473   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491   -0.0386    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -0.0356    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    2.5607    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.5278   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -3.7211   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -2.7257   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.5927   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.0008   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.6370   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.2549   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36  5  1  0
 33 17  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  9 43  1  1
 10 44  1  0
 11 45  1  1
 13 46  1  1
 15 47  1  0
 15 48  1  0
 17 49  1  1
 19 50  1  6
 21 51  1  0
 22 52  1  0
 25 53  1  0
 28 54  1  6
 31 55  1  0
 31 56  1  0
 33 57  1  6
 35 58  1  0
 35 59  1  0
 35 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₂₄N₄O₁₃

Average Mass

516.4160 Da

Monoisotopic Mass

516.13399 Da

IUPAC Name

methyl (2R,3S,4R)-2-[(R)-carbamoyl[(2S,3R,4R,5S)-4-(carbamoyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

Traditional Name

methyl (4R,5S,6R)-6-[(R)-carbamoyl[(2S,3R,4R,5S)-4-(carbamoyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(OC(N)=O)C(OC1C(OC1OC(=CC(O)C1O)C(=O)OC)C(N)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C19H24N4O13/c1-31-10-11(34-15(13(10)36-18(21)29)23-4-3-8(25)22-19(23)30)12(14(20)27)35-17-9(26)6(24)5-7(33-17)16(28)32-2/h3-6,9-13,15,17,24,26H,1-2H3,(H2,20,27)(H2,21,29)(H,22,25,30)

InChI Key

YPTJPYWKFYBXSN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. SANK 62799	NPAtlas	15638324

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Disaccharide
N-glycosyl compound
Pyrimidone
Hydropyrimidine
Pyrimidine
Oxolane
Heteroaromatic compound
Carbamic acid ester
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
1,2-diol
Carboxamide group
Carboxylic acid ester
Lactam
Primary carboxylic acid amide
Secondary alcohol
Urea
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Oxacycle
Azacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.42	ALOGPS
logP	-3.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	248.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.21 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28282271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-503083 E (NP0005647)

MOL for NP0005647 (A-503083 E)

3D MOL for NP0005647 (A-503083 E)

3D SDF for NP0005647 (A-503083 E)

3D-SDF for NP0005647 (A-503083 E)

PDB for NP0005647 (A-503083 E)

3D PDB for NP0005647 (A-503083 E)

SMILES for NP0005647 (A-503083 E)

INCHI for NP0005647 (A-503083 E)

Structure for NP0005647 (A-503083 E)

3D Structure for NP0005647 (A-503083 E)