Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:42 UTC

Update Date

2021-09-26 23:18:13 UTC

HMDB ID

HMDB0260221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Description

N-[4,6-dihydroxy-6-({[4-hydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}carbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on N-[4,6-dihydroxy-6-({[4-hydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}carbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2s,4s,5r,6r)-5-acetamido-2,4-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122102042D          

 41 43  0  0  0  0            999 V2000
    3.8526    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    4.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    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
   -0.3323   -4.5956    0.0000 C   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
   -1.4884   -3.7557    0.0000 N   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
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.8265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -3.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.6110    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 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
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  8 40  1  0  0  0  0
  6 41  1  0  0  0  0
M  END

HMDB0260221
     RDKit          3D
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethy...
 72 74  0  0  0  0  0  0  0  0999 V2000
   -6.1009   -2.9540   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -2.2665   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -1.9642   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.9480   -0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -1.2731    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.1087    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.0528    2.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.7039    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.9826    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.9140   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.1585    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.7655    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.3882    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    0.3258    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.8805   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.3618   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    3.0925    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    4.7314   -0.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8061    5.5855    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    5.0498   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    5.1912    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.5225   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.7829   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.3794   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -2.6930   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -3.3323    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575   -2.6017   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -3.2043    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -1.2814   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -0.6908   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5339   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.5781    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -1.7574    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.1580   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.0534    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.0957   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.1672    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    2.4670    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    3.4473   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.5726   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    3.8767   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0323   -2.6490   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771   -2.7313   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -4.0467   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.2121   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -1.0867    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -3.1773    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -2.9435    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -1.0888    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.6231    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.4780   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.1209    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.4103   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.6770   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    2.5349   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    5.8991   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    6.1248    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.3662   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -3.3289    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -4.4025    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892   -4.2420    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -2.6572    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.0144    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.5797    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3838    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    0.8652   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.1467    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.7186    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    3.3631    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    2.3649   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.9110   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    4.5603   -0.7155 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 32 14  1  0
 30 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END


  Mrv1652309122102042D          

 41 43  0  0  0  0            999 V2000
    3.8526    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    4.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    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
   -0.3323   -4.5956    0.0000 C   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
   -1.4884   -3.7557    0.0000 N   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
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.8265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -3.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.6110    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 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
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  8 40  1  0  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC1C(COP(O)(O)=O)OC(C1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(33,40-16(12)13(29)9(28)5-25)18(31)39-15-10(6-37-41(34,35)36)38-17(14(15)30)24-3-2-11(21)23-19(24)32/h2-3,8-10,12-17,25,27-30,33H,4-6H2,1H3,(H,22,26)(H2,21,23,32)(H2,34,35,36)

> <INCHI_KEY>
KWVRWGXVJIRXKK-UHFFFAOYSA-N

> <FORMULA>
C20H31N4O16P

> <MOLECULAR_WEIGHT>
614.454

> <EXACT_MASS>
614.147267932

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.999058242363176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carbonyloxy]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-6.010649991331657

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2486319875713345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2364069646996527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3461343945618406

> <JCHEM_POLAR_SURFACE_AREA>
320.69000000000005

> <JCHEM_REFRACTIVITY>
125.70689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-3-[5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carbonyloxy]-4-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260221
     RDKit          3D
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethy...
 72 74  0  0  0  0  0  0  0  0999 V2000
   -6.1009   -2.9540   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -2.2665   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -1.9642   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.9480   -0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -1.2731    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.1087    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.0528    2.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.7039    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.9826    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.9140   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.1585    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.7655    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.3882    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    0.3258    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.8805   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.3618   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    3.0925    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    4.7314   -0.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8061    5.5855    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    5.0498   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    5.1912    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.5225   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.7829   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.3794   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -2.6930   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -3.3323    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575   -2.6017   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -3.2043    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -1.2814   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -0.6908   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5339   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.5781    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -1.7574    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.1580   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.0534    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.0957   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.1672    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    2.4670    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    3.4473   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.5726   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    3.8767   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0323   -2.6490   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771   -2.7313   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -4.0467   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.2121   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -1.0867    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -3.1773    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -2.9435    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -1.0888    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.6231    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.4780   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.1209    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.4103   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.6770   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    2.5349   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    5.8991   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    6.1248    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.3662   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -3.3289    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -4.4025    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892   -4.2420    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -2.6572    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.0144    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.5797    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3838    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    0.8652   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.1467    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.7186    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    3.3631    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    2.3649   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.9110   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    4.5603   -0.7155 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 32 14  1  0
 30 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.191   4.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.375   5.673   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.098   7.033   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.836   5.619   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.113   4.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.929   2.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.851   2.846   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.574   4.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.758   5.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.481   6.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.020   6.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.743   8.285   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.665   8.177   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.219   5.458   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.057  -9.663   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.189  -3.770   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       4.868  -5.276   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       3.362  -4.956   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.375  -5.596   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.548  -6.782   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.391   0.679   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.468   3.007   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   10                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17   40                                             
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40    8                                                            
CONECT   41    6                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0260221
HETATM    1  C1  UNL     1      -6.101  -2.954  -2.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.866  -2.267  -0.975  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.839  -1.964  -0.254  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.560  -1.948  -0.555  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.295  -1.273   0.698  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.433  -2.109   1.585  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.956  -2.053   2.882  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.995  -1.704   1.622  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.519  -0.983   0.403  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.113  -1.914  -0.552  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.348  -0.159   0.800  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.423   0.766   1.651  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.881  -0.388   0.235  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.038   0.326   0.538  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.578   0.881  -0.769  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.356   2.362  -0.897  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.004   3.092   0.080  1.00  0.00           O  
HETATM   18  P1  UNL     1       2.675   4.731  -0.176  1.00  0.00           P  
HETATM   19  O7  UNL     1       3.806   5.586   0.391  1.00  0.00           O  
HETATM   20  O8  UNL     1       2.600   5.050  -1.843  1.00  0.00           O  
HETATM   21  O9  UNL     1       1.244   5.191   0.606  1.00  0.00           O  
HETATM   22  O10 UNL     1       3.909   0.522  -0.859  1.00  0.00           O  
HETATM   23  C11 UNL     1       3.882  -0.783  -0.367  1.00  0.00           C  
HETATM   24  N2  UNL     1       5.167  -1.379  -0.273  1.00  0.00           N  
HETATM   25  C12 UNL     1       5.274  -2.693  -0.025  1.00  0.00           C  
HETATM   26  C13 UNL     1       6.499  -3.332   0.077  1.00  0.00           C  
HETATM   27  C14 UNL     1       7.658  -2.602  -0.081  1.00  0.00           C  
HETATM   28  N3  UNL     1       8.941  -3.204   0.013  1.00  0.00           N  
HETATM   29  N4  UNL     1       7.523  -1.281  -0.329  1.00  0.00           N  
HETATM   30  C15 UNL     1       6.305  -0.691  -0.422  1.00  0.00           C  
HETATM   31  O11 UNL     1       6.230   0.534  -0.653  1.00  0.00           O  
HETATM   32  C16 UNL     1       3.188  -0.578   0.963  1.00  0.00           C  
HETATM   33  O12 UNL     1       2.766  -1.757   1.521  1.00  0.00           O  
HETATM   34  O13 UNL     1      -2.446  -0.158  -0.182  1.00  0.00           O  
HETATM   35  C17 UNL     1      -3.586   0.053   0.508  1.00  0.00           C  
HETATM   36  C18 UNL     1      -4.460   1.096  -0.086  1.00  0.00           C  
HETATM   37  O14 UNL     1      -5.653   1.167   0.717  1.00  0.00           O  
HETATM   38  C19 UNL     1      -3.800   2.467   0.060  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.736   3.447  -0.372  1.00  0.00           O  
HETATM   40  C20 UNL     1      -2.631   2.573  -0.886  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.095   3.877  -0.869  1.00  0.00           O  
HETATM   42  H1  UNL     1      -7.032  -2.649  -2.758  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.277  -2.731  -2.995  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.036  -4.047  -2.069  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.768  -2.212  -1.177  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.293  -1.087   1.195  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.568  -3.177   1.260  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.822  -2.944   3.332  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.803  -1.089   2.533  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.383  -2.623   1.736  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.702  -1.478  -1.346  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.903   1.121   1.290  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.069   0.410  -1.658  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.752   2.677  -1.872  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.255   2.535  -0.906  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.162   5.899  -2.038  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.042   6.125   0.372  1.00  0.00           H  
HETATM   58  H17 UNL     1       3.167  -1.366  -0.999  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.398  -3.329   0.109  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.562  -4.402   0.279  1.00  0.00           H  
HETATM   61  H20 UNL     1       8.989  -4.242   0.035  1.00  0.00           H  
HETATM   62  H21 UNL     1       9.806  -2.657   0.060  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.875  -0.014   1.608  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.100  -1.580   2.230  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.319   0.384   1.555  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.733   0.865  -1.118  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.386   1.147   1.669  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.538   2.719   1.089  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.581   3.363   0.136  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.922   2.365  -1.927  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.815   1.911  -0.581  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.772   4.560  -0.716  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5   45
CONECT    5    6   35   46
CONECT    6    7    8   47
CONECT    7   48
CONECT    8    9   49   50
CONECT    9   10   11   34
CONECT   10   51
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   32   52
CONECT   15   16   22   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   56
CONECT   21   57
CONECT   22   23
CONECT   23   24   32   58
CONECT   24   25   30
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   29   29
CONECT   28   61   62
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   63
CONECT   33   64
CONECT   34   35
CONECT   35   36   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70   71
CONECT   41   72
END

HMDB0260221
     RDKit          3D
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethy...
 72 74  0  0  0  0  0  0  0  0999 V2000
   -6.1009   -2.9540   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -2.2665   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -1.9642   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.9480   -0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -1.2731    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.1087    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.0528    2.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.7039    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.9826    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.9140   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.1585    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.7655    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.3882    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    0.3258    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.8805   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.3618   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    3.0925    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    4.7314   -0.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8061    5.5855    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    5.0498   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    5.1912    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.5225   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.7829   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.3794   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -2.6930   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -3.3323    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575   -2.6017   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -3.2043    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -1.2814   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -0.6908   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5339   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.5781    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -1.7574    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.1580   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.0534    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.0957   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.1672    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    2.4670    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    3.4473   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    2.5726   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    3.8767   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0323   -2.6490   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771   -2.7313   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -4.0467   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.2121   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -1.0867    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -3.1773    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -2.9435    3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -1.0888    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.6231    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.4780   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.1209    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.4103   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.6770   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    2.5349   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    5.8991   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    6.1248    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.3662   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -3.3289    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -4.4025    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892   -4.2420    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -2.6572    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.0144    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.5797    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3838    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    0.8652   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.1467    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.7186    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    3.3631    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    2.3649   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.9110   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    4.5603   -0.7155 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 32 14  1  0
 30 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[4,6-Dihydroxy-6-({[4-hydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}carbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate	Generator
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	Generator

Chemical Formula

C₂₀H₃₁N₄O₁₆P

Average Molecular Weight

614.454

Monoisotopic Molecular Weight

614.147267932

IUPAC Name

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carbonyloxy]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-3-[5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carbonyloxy]-4-hydroxyoxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC1C(COP(O)(O)=O)OC(C1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(33,40-16(12)13(29)9(28)5-25)18(31)39-15-10(6-37-41(34,35)36)38-17(14(15)30)24-3-2-11(21)23-19(24)32/h2-3,8-10,12-17,25,27-30,33H,4-6H2,1H3,(H,22,26)(H2,21,23,32)(H2,34,35,36)

InChI Key

KWVRWGXVJIRXKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Cysteine or derivatives
Pentose monosaccharide
Beta-hydroxy aldehyde
Monosaccharide
Alpha-acyloxy aldehyde
Carboxylic acid ester
Secondary alcohol
Alkylthiol
Polyol
Monocarboxylic acid or derivatives
Aldehyde
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Alcohol
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Primary alcohol
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	320.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.71 m³·mol⁻¹	ChemAxon
Polarizability	54 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.315	32859911
AllCCS	[M+H-H2O]+	226.209	32859911
AllCCS	[M+Na]+	228.577	32859911
AllCCS	[M+NH4]+	228.301	32859911
AllCCS	[M-H]-	228.569	32859911
AllCCS	[M+Na-2H]-	230.104	32859911
AllCCS	[M+HCOO]-	231.937	32859911
DeepCCS	[M+H]+	219.78	30932474
DeepCCS	[M-H]-	217.385	30932474
DeepCCS	[M-2H]-	250.269	30932474
DeepCCS	[M+Na]+	226.439	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC1C(COP(O)(O)=O)OC(C1O)N1C=CC(N)=NC1=O	4621.8	Standard polar	33892256
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC1C(COP(O)(O)=O)OC(C1O)N1C=CC(N)=NC1=O	3895.9	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC1C(COP(O)(O)=O)OC(C1O)N1C=CC(N)=NC1=O	5361.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11332130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (HMDB0260221)

MOL for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

3D MOL for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

3D SDF for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

3D-SDF for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

PDB for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

3D PDB for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

SMILES for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

INCHI for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

Structure for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

3D Structure for HMDB0260221 ([(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra