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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:12:19 UTC

Update Date

2021-09-26 23:12:31 UTC

HMDB ID

HMDB0256667

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytidylyl-(5'-3')-5'-inosinic acid homopolymer

Description

({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage. Based on a literature review very few articles have been published on ({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytidylyl-(5'-3')-5'-inosinic acid homopolymer is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytidylyl-(5'-3')-5'-inosinic acid homopolymer 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


  Mrv1652309112119122D          

 43 47  0  0  0  0            999 V2000
   -2.9493    8.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    7.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    6.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    8.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    8.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    9.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    6.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    5.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    5.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.4321    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    5.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    7.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 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
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
M  END

HMDB0256667
     RDKit          3D
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer
 68 72  0  0  0  0  0  0  0  0999 V2000
   -9.5992   -0.7491    1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539   -0.4517    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.0940    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.1769    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.1002    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.3193   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.6715    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.2497   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.5445   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.2735    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.3098   -1.2164 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1577    1.4451   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.1709   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.4090   -0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.8771   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.1790    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.5490    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -3.4946    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -5.0400    0.7666 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4260   -4.8111    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -5.6982    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -5.9806   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.1645    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -0.3722    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    0.7854    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.6060   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.8294   -0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    2.7608    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    4.1213    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    4.7276   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    4.7728    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    4.0472    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    2.6954    1.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.0711    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -0.7945   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.0298   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.2007   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    3.3625   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    1.3160   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    0.6648   -2.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595   -0.2472   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.3312   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.5181   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4892   -0.4824    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6004   -1.2495    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438   -0.0308    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.4633    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.6702   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2942   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.2469   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    1.9107    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.8035   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.6263   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0327    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.7137    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -2.8162    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -6.6326    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.7007   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -1.1612    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.3615   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    5.7994    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    4.5994    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.0578   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -2.1844   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.3720   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    3.2872    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    1.9710   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -0.3279   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 43  2  2  0
 39  6  1  0
 35 15  1  0
 34 25  1  0
 34 28  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
M  END


  Mrv1652309112119122D          

 43 47  0  0  0  0            999 V2000
   -2.9493    8.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    7.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    6.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    8.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    8.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    9.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    6.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    5.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    5.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.4321    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    5.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    7.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 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
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256667

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O15P2/c20-9-1-2-25(19(31)24-9)17-12(28)11(27)7(39-17)3-38-43(35,36)41-14-8(4-37-42(32,33)34)40-18(13(14)29)26-6-23-10-15(26)21-5-22-16(10)30/h1-2,5-8,11-14,17-18,27-29H,3-4H2,(H,35,36)(H2,20,24,31)(H,21,22,30)(H2,32,33,34)

> <INCHI_KEY>
AMPGKCGKDFMFND-UHFFFAOYSA-N

> <FORMULA>
C19H25N7O15P2

> <MOLECULAR_WEIGHT>
653.391

> <EXACT_MASS>
653.088387129

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.846044750533736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.864825364252077

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.931446275606644

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1427500415170821

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22951458054982943

> <JCHEM_POLAR_SURFACE_AREA>
319.64000000000004

> <JCHEM_REFRACTIVITY>
133.84340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256667
     RDKit          3D
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer
 68 72  0  0  0  0  0  0  0  0999 V2000
   -9.5992   -0.7491    1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539   -0.4517    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.0940    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.1769    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.1002    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.3193   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.6715    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.2497   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.5445   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.2735    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.3098   -1.2164 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1577    1.4451   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.1709   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.4090   -0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.8771   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.1790    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.5490    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -3.4946    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -5.0400    0.7666 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4260   -4.8111    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -5.6982    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -5.9806   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.1645    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -0.3722    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    0.7854    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.6060   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.8294   -0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    2.7608    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    4.1213    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    4.7276   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    4.7728    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    4.0472    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    2.6954    1.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.0711    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -0.7945   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.0298   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.2007   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    3.3625   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    1.3160   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    0.6648   -2.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595   -0.2472   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.3312   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.5181   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4892   -0.4824    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6004   -1.2495    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438   -0.0308    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.4633    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.6702   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2942   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.2469   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    1.9107    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.8035   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.6263   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0327    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.7137    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -2.8162    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -6.6326    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.7007   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -1.1612    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.3615   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    5.7994    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    4.5994    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.0578   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -2.1844   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.3720   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    3.2872    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    1.9710   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -0.3279   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 43  2  2  0
 39  6  1  0
 35 15  1  0
 34 25  1  0
 34 28  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.505  16.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.735  14.933   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.505  13.600   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.045  13.600   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.815  12.266   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -7.815  14.933   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.045  16.267   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.815  17.601   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.735  12.266   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.204  12.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.884  10.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.217   9.829   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.362  10.859   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.132   7.392   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -3.293   5.860   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -4.825   6.021   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.762   5.699   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0       2.269   4.540   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0       1.124   3.509   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.413   5.570   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.299   3.395   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.477   9.972   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.173  13.249   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   21   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   11                                                            
CONECT   43   10                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0256667
HETATM    1  N1  UNL     1      -9.599  -0.749   1.791  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.354  -0.452   1.156  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.289  -0.094   1.964  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.080   0.177   1.378  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.919   0.100   0.041  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.667   0.319  -0.578  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.645   0.671   0.353  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.729   1.250  -0.427  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.346   1.544  -0.091  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.657   0.274   0.067  1.00  0.00           O  
HETATM   11  P1  UNL     1       0.490   0.310  -1.216  1.00  0.00           P  
HETATM   12  O3  UNL     1       0.158   1.445  -2.152  1.00  0.00           O  
HETATM   13  O4  UNL     1       0.211  -1.171  -2.080  1.00  0.00           O  
HETATM   14  O5  UNL     1       2.031   0.409  -0.687  1.00  0.00           O  
HETATM   15  C7  UNL     1       2.598  -0.877  -0.627  1.00  0.00           C  
HETATM   16  C8  UNL     1       2.573  -1.179   0.882  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.053  -2.549   1.157  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.201  -3.495   0.561  1.00  0.00           O  
HETATM   19  P2  UNL     1       2.915  -5.040   0.767  1.00  0.00           P  
HETATM   20  O7  UNL     1       4.426  -4.811   0.578  1.00  0.00           O  
HETATM   21  O8  UNL     1       2.570  -5.698   2.251  1.00  0.00           O  
HETATM   22  O9  UNL     1       2.415  -5.981  -0.537  1.00  0.00           O  
HETATM   23  O10 UNL     1       3.453  -0.164   1.310  1.00  0.00           O  
HETATM   24  C10 UNL     1       4.572  -0.372   0.502  1.00  0.00           C  
HETATM   25  N3  UNL     1       5.394   0.785   0.275  1.00  0.00           N  
HETATM   26  C11 UNL     1       6.645   0.606  -0.265  1.00  0.00           C  
HETATM   27  N4  UNL     1       7.179   1.829  -0.369  1.00  0.00           N  
HETATM   28  C12 UNL     1       6.310   2.761   0.085  1.00  0.00           C  
HETATM   29  C13 UNL     1       6.331   4.121   0.221  1.00  0.00           C  
HETATM   30  O11 UNL     1       7.343   4.728  -0.151  1.00  0.00           O  
HETATM   31  N5  UNL     1       5.253   4.773   0.750  1.00  0.00           N  
HETATM   32  C14 UNL     1       4.181   4.047   1.127  1.00  0.00           C  
HETATM   33  N6  UNL     1       4.109   2.695   1.010  1.00  0.00           N  
HETATM   34  C15 UNL     1       5.160   2.071   0.498  1.00  0.00           C  
HETATM   35  C16 UNL     1       4.059  -0.795  -0.873  1.00  0.00           C  
HETATM   36  O12 UNL     1       4.582  -2.030  -1.278  1.00  0.00           O  
HETATM   37  C17 UNL     1      -3.462   2.201  -1.326  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.757   3.363  -0.696  1.00  0.00           O  
HETATM   39  C18 UNL     1      -4.658   1.316  -1.674  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.310   0.665  -2.893  1.00  0.00           O  
HETATM   41  C19 UNL     1      -6.959  -0.247  -0.726  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.880  -0.331  -1.973  1.00  0.00           O  
HETATM   43  N7  UNL     1      -8.155  -0.518  -0.167  1.00  0.00           N  
HETATM   44  H1  UNL     1     -10.489  -0.482   1.350  1.00  0.00           H  
HETATM   45  H2  UNL     1      -9.600  -1.249   2.698  1.00  0.00           H  
HETATM   46  H3  UNL     1      -7.444  -0.031   3.051  1.00  0.00           H  
HETATM   47  H4  UNL     1      -5.220   0.463   1.964  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.282  -0.670  -1.003  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.566   0.294  -1.220  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.798   2.247  -0.678  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.338   1.911   1.000  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.192  -1.804  -1.397  1.00  0.00           H  
HETATM   53  H10 UNL     1       2.048  -1.626  -1.182  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.561  -1.033   1.284  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.893  -2.714   2.280  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.069  -2.816   0.952  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.272  -6.633   2.181  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.897  -5.701  -1.375  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.194  -1.161   0.985  1.00  0.00           H  
HETATM   60  H17 UNL     1       7.107  -0.362  -0.533  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.315   5.799   0.827  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.351   4.599   1.557  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.308  -0.058  -1.661  1.00  0.00           H  
HETATM   64  H21 UNL     1       5.419  -2.184  -0.806  1.00  0.00           H  
HETATM   65  H22 UNL     1      -2.899   2.372  -2.279  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.629   3.287   0.297  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.500   1.971  -1.802  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.219  -0.328  -2.709  1.00  0.00           H  
CONECT    1    2   44   45
CONECT    2    3   43   43
CONECT    3    4    4   46
CONECT    4    5   47
CONECT    5    6   41
CONECT    6    7   39   48
CONECT    7    8
CONECT    8    9   37   49
CONECT    9   10   50   51
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   52
CONECT   14   15
CONECT   15   16   35   53
CONECT   16   17   23   54
CONECT   17   18   55   56
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   57
CONECT   22   58
CONECT   23   24
CONECT   24   25   35   59
CONECT   25   26   34
CONECT   26   27   27   60
CONECT   27   28
CONECT   28   29   34   34
CONECT   29   30   30   31
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34
CONECT   35   36   63
CONECT   36   64
CONECT   37   38   39   65
CONECT   38   66
CONECT   39   40   67
CONECT   40   68
CONECT   41   42   42   43
END

HMDB0256667
     RDKit          3D
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer
 68 72  0  0  0  0  0  0  0  0999 V2000
   -9.5992   -0.7491    1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539   -0.4517    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.0940    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.1769    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.1002    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.3193   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.6715    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.2497   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.5445   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.2735    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.3098   -1.2164 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1577    1.4451   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.1709   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.4090   -0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.8771   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.1790    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.5490    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -3.4946    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -5.0400    0.7666 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4260   -4.8111    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -5.6982    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -5.9806   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.1645    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -0.3722    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    0.7854    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.6060   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.8294   -0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    2.7608    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    4.1213    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    4.7276   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    4.7728    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    4.0472    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    2.6954    1.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    2.0711    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -0.7945   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.0298   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.2007   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    3.3625   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    1.3160   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    0.6648   -2.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595   -0.2472   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.3312   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.5181   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4892   -0.4824    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6004   -1.2495    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438   -0.0308    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.4633    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.6702   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2942   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.2469   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    1.9107    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.8035   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.6263   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0327    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.7137    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -2.8162    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -6.6326    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.7007   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -1.1612    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.3615   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    5.7994    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    4.5994    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.0578   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -2.1844   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.3720   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    3.2872    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    1.9710   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -0.3279   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 43  2  2  0
 39  6  1  0
 35 15  1  0
 34 25  1  0
 34 28  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonate	Generator
Cytidylyl-(5'-3')-5'-inosinate homopolymer	Generator

Chemical Formula

C₁₉H₂₅N₇O₁₅P₂

Average Molecular Weight

653.391

Monoisotopic Molecular Weight

653.088387129

IUPAC Name

({3-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid

Traditional Name

[3-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O

InChI Identifier

InChI=1S/C19H25N7O15P2/c20-9-1-2-25(19(31)24-9)17-12(28)11(27)7(39-17)3-38-43(35,36)41-14-8(4-37-42(32,33)34)40-18(13(14)29)26-6-23-10-15(26)21-5-22-16(10)30/h1-2,5-8,11-14,17-18,27-29H,3-4H2,(H,35,36)(H2,20,24,31)(H,21,22,30)(H2,32,33,34)

InChI Key

AMPGKCGKDFMFND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Pyrimidine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Hypoxanthine
6-oxopurine
Purine
Imidazopyrimidine
Dialkyl phosphate
Monoalkyl phosphate
Pyrimidone
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1.4	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	319.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.84 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	213.346	30932474
DeepCCS	[M-H]-	211.38	30932474
DeepCCS	[M-2H]-	244.618	30932474
DeepCCS	[M+Na]+	219.258	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer	NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O	5221.6	Standard polar	33892256
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer	NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O	3305.3	Standard non polar	33892256
Cytidylyl-(5'-3')-5'-inosinic acid homopolymer	NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O	6074.4	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 - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidylyl-(5'-3')-5'-inosinic acid homopolymer GC-MS (TMS_2_18) - 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	¹³C NMR Spectrum (1D, 700 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	¹H NMR Spectrum (1D, 800 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	¹³C NMR Spectrum (1D, 900 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

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

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

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 Cytidylyl-(5'-3')-5'-inosinic acid homopolymer (HMDB0256667)

MOL for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D MOL for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D SDF for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D-SDF for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

PDB for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D PDB for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

SMILES for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

INCHI for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

Structure for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D Structure for HMDB0256667 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra