NP-MRD: Showing NP-Card for (2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid (NP0295954)

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Record Information

Version

2.0

Created at

2022-09-10 05:15:03 UTC

Updated at

2022-09-10 05:15:03 UTC

NP-MRD ID

NP0295954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid

Description

(2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Based on a literature review very few articles have been published on (2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207152D          

 54 56  0  0  1  0            999 V2000
   14.0528   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -4.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1962   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1962   -4.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106   -5.5534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6251   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3396   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0541   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7685   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7685   -6.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4830   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1975   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9119   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6264   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6264   -6.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -5.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0554   -5.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1659   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5159   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -3.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -2.2534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8804   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2304   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -1.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7698   -1.0159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1823   -1.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   -0.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4843   -0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4843    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1988    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2850    1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0920    1.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4275    2.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0150    3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5671    3.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3207    3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0744    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1606    4.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7419    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6556    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9019    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2345    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5045    0.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3250    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9524    0.2985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1240   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5109   -1.0605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9588   -0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0629   -1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8978   -1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 37 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   13.8272    4.0953    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3692    3.9214    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7946    2.5439   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3035    1.9107    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829    2.5949    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450    0.2515    1.2530 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   -0.6161   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -0.1391   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -0.2845   -0.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431   -0.9870    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -1.7583    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -0.9887    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -0.1383   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.0896   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.1568   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -2.4133   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.0919    0.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7990    0.2323    0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.6013   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -3.0296   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.7050   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.4850   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.2527    0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -2.1035    0.6880 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.7131   -1.6368   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -3.6361    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.0593    1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.3329    1.5670 P   0  0  1  0  0  5  0  0  0  0  0  0
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   -4.7091    0.2223    1.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8233    0.7348   -0.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8505    1.7172   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8110    1.8127   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5844    2.9007   -0.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152    3.5102    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5557    4.6659    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6655    5.3923    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8585    5.0267    1.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8020    4.3281    2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3843    3.2037    1.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0381    2.7825    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006   -0.6151   -0.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1928   -0.8530   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6139   -1.5676    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7698   -2.3515   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1642   -3.9836   -0.1682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9284   -4.1221    1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -4.4663   -1.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8130   -0.6763   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4139   -2.6169    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1300   -2.0183    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6987   -2.5335   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -1.7231    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.3407    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -3.5100   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0809   -5.8834   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  9 10  1  0
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 29 28  1  1
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 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 53  1  0
 51 54  1  0
 51 52  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 17 69  1  0
 18 70  1  1
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 36 85  1  6
 47 90  1  6
 48 91  1  0
 49 92  1  1
 53 93  1  0
 54 94  1  0
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
M  END


  Mrv1652309102207152D          

 54 56  0  0  1  0            999 V2000
   14.0528   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -4.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1962   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1962   -4.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106   -5.5534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6251   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3396   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0541   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7685   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7685   -6.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4830   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1975   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9119   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6264   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6264   -6.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -5.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0554   -5.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1659   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5159   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3409   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -3.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -2.2534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8804   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2304   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0554   -1.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7698   -1.0159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1823   -1.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   -0.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4843   -0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4843    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1988    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2850    1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0920    1.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4275    2.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0150    3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5671    3.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3207    3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0744    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1606    4.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7419    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6556    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9019    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2345    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5045    0.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3250    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9524    0.2985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1240   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5109   -1.0605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9588   -0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0629   -1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8978   -1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 37 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19+,20-,24+/m1/s1

> <INCHI_KEY>
OJFDKHTZOUZBOS-ZKSZURHHSA-N

> <FORMULA>
C25H40N7O18P3S

> <MOLECULAR_WEIGHT>
851.61

> <EXACT_MASS>
851.136339644

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.70171940848665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_LOGP>
-4.02381818011313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891670823721943

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820198211212996

> <JCHEM_PKA_STRONGEST_BASIC>
4.159844727879896

> <JCHEM_POLAR_SURFACE_AREA>
387.67999999999995

> <JCHEM_REFRACTIVITY>
183.1466

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[({[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      26.232 -10.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.565  -9.596   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.565  -8.056   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.899 -10.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.233  -9.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      30.233  -8.056   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      31.567 -10.366   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      32.900  -9.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.234 -10.366   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      35.568  -9.596   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      36.901 -10.366   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      36.901 -11.906   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      38.235  -9.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.569 -10.366   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      40.902  -9.596   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      42.236 -10.366   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      42.236 -11.906   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      43.570  -9.596   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      44.903 -10.366   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      43.570  -8.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.110  -8.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.030  -8.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.570  -6.516   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      44.903  -5.746   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      44.903  -4.206   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      46.443  -4.206   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      43.363  -4.206   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.903  -2.666   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      46.237  -1.896   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      47.007  -3.230   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      45.467  -0.563   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      47.571  -1.126   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      47.571   0.414   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.904   1.184   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      49.065   2.715   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      50.572   3.035   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      51.198   4.442   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      50.428   5.776   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      51.459   6.920   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      52.865   6.294   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.272   6.920   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      54.433   8.452   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      55.518   6.015   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      55.357   4.484   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      53.950   3.857   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      52.704   4.762   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.342   1.702   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      52.873   1.541   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      50.311   0.557   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      50.631  -0.949   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      49.487  -1.980   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      48.456  -0.835   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      50.517  -3.124   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      48.343  -3.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   37                                                  
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   34   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2S)-4-({[({[(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₂₅H₄₀N₇O₁₈P₃S

Average Mass

851.6100 Da

Monoisotopic Mass

851.13634 Da

IUPAC Name

Traditional Name

(2S)-4-[({[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19+,20-,24+/m1/s1

InChI Key

OJFDKHTZOUZBOS-ZKSZURHHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
1,3-dicarbonyl compound
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-4	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.15 m³·mol⁻¹	ChemAxon
Polarizability	75.7 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163067831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid (NP0295954)

MOL for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D MOL for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D SDF for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D-SDF for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

PDB for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D PDB for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

SMILES for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

INCHI for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

Structure for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D Structure for NP0295954 ((2s)-4-[({[(2r,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid)