NP-MRD: Showing NP-Card for dTDP-D-glucose (NP0054975)

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Record Information

Version

2.0

Created at

2022-04-28 01:09:57 UTC

Updated at

2022-04-28 01:09:57 UTC

NP-MRD ID

NP0054975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dTDP-D-glucose

Description

ZINC8551245 belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. dTDP-D-glucose is found in Arabidopsis thaliana and Escherichia coli. Based on a literature review very few articles have been published on ZINC8551245.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203092D          

 36 38  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  1  0  0  0
 11 30  1  1  0  0  0
  8 31  1  1  0  0  0
  4 32  1  1  0  0  0
  3 33  1  6  0  0  0
  2 34  1  1  0  0  0
  1 35  1  6  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
    8.5381   -0.1895    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    0.2905    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.4091    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    0.0481   -0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.7067   -0.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2196   -1.5712    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.9126   -0.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8661   -3.1931   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.8766   -1.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1927   -0.2832   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    0.2666    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.9399    0.4520 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.0809    0.3755    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.5973    0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    0.5910   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.7398   -0.9249 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.1095    3.0026   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.0101   -2.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    1.2391   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.1827   -0.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8753    0.6511   -1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    0.7496   -0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4471    1.5876    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483    1.5628    1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -0.6298    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1755   -1.1175   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -1.5765    0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0760   -2.1381    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -1.0011    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9015   -2.0133   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.0763   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.2075   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.6291   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.9042   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    1.4782    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370    2.1604    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5735   -0.3825    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    0.4927    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324   -1.1791    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.3189    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.3472   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.4939    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.9766    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.8529    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -3.5074   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -1.3448   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.4725   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -1.0686   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.8513    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    2.1092   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.0393   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    1.2104   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    1.1582    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837    2.6521    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8595    2.4594    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433   -0.4863    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7810   -1.0446   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -2.4519   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.4591    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.7462    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -2.1931   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    2.8147   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 14  1  0
 12 13  2  0
 12 15  1  0
 16 15  1  6
 16 18  1  0
 16 17  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  6
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  1
 30 61  1  0
 34 62  1  0
M  END


  Mrv1652304282203092D          

 36 38  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  1  0  0  0
 11 30  1  1  0  0  0
  8 31  1  1  0  0  0
  4 32  1  1  0  0  0
  3 33  1  6  0  0  0
  2 34  1  1  0  0  0
  1 35  1  6  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15-/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-JSDFYWKGSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.33

> <EXACT_MASS>
564.075756761

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52995185605526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.7004195263333335

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.17633339917017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl]oxy([(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       4.001   3.850   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       3.231   5.184   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.667   1.540   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.816  -7.494   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.620  -8.578   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.771   2.516   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   30                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   20                                                       
CONECT   28   26                                                            
CONECT   29   16                                                            
CONECT   30   11                                                            
CONECT   31    8                                                            
CONECT   32    4                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35    1   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆N₂O₁₆P₂

Average Mass

564.3300 Da

Monoisotopic Mass

564.07576 Da

IUPAC Name

{[hydroxy({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

Traditional Name

[hydroxy([(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl]oxy([(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15-/m0/s1

InChI Key

YSYKRGRSMLTJNL-JSDFYWKGSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Arabidopsis thaliana	Plant	KNApSAcK
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Escherichia coli	Bacteria	KNApSAcK
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine 2'-deoxyribonucleoside diphosphate
Pentose phosphate
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Phosphoric acid ester
Hydropyrimidine
Monosaccharide
Pyrimidine
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Heteroaromatic compound
Vinylogous amide
Oxolane
Urea
Lactam
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
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	-1.2	ALOGPS
logP	-3.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	46.53 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9344107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11169012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for dTDP-D-glucose (NP0054975)

MOL for NP0054975 (dTDP-D-glucose)

3D MOL for NP0054975 (dTDP-D-glucose)

3D SDF for NP0054975 (dTDP-D-glucose)

3D-SDF for NP0054975 (dTDP-D-glucose)

PDB for NP0054975 (dTDP-D-glucose)

3D PDB for NP0054975 (dTDP-D-glucose)

SMILES for NP0054975 (dTDP-D-glucose)

INCHI for NP0054975 (dTDP-D-glucose)

Structure for NP0054975 (dTDP-D-glucose)

3D Structure for NP0054975 (dTDP-D-glucose)