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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:57 UTC

Update Date

2021-09-26 23:18:14 UTC

HMDB ID

HMDB0260224

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Description

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

 40 44  0  0  0  0            999 V2000
   -7.0124    6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    5.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    5.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124    5.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4249    5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2499    5.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    5.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    5.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0865    1.4216    0.0000 C   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
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    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
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   -4.7199    7.2793    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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 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
 32 36  1  0  0  0  0
 23 37  1  0  0  0  0
 22 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 40  1  0  0  0  0
M  END

HMDB0260224
     RDKit          3D
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R...
 65 69  0  0  0  0  0  0  0  0999 V2000
   10.5549   -0.2099   -1.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337    0.0837   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.3329    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.6263    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7608    1.0213    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.5666    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.7119    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.1624    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.0917    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    0.8091   -0.7725 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3448    0.9057   -2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3664   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2173   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.2899   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9177   -1.2256    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -1.2282    0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -2.2930    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471   -1.8967    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4083   -0.5925    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4706    0.3065    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6361   -0.1318    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9338    1.9840   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1397   -0.1660    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -2.4507   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0639   -1.2676    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.1885    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2416    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.4339   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382    0.4644   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.1363   -1.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    0.5876   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0453    0.8155    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    1.8081    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0186    2.6464    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.3166   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2808    4.0311    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5370   -1.2193   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.6459    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.0714    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -1.5105    0.7358 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
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  1  0
 23 24  2  0
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 18 30  1  0
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 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
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 36 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40  2  2  0
 36  6  1  0
 32 16  1  0
 29 19  1  0
 29 22  2  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  8 46  1  0
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  9 48  1  0
 13 49  1  0
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 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END


  Mrv1652309122102042D          

 40 44  0  0  0  0            999 V2000
   -7.0124    6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    5.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    5.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124    5.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4249    5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2499    5.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0129    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    6.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    7.2793    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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 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
 32 36  1  0  0  0  0
 23 37  1  0  0  0  0
 22 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260224

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2OC(COP(O)(=O)OCC3OC(C(O)C3O)N3C=CC(N)=NC3=O)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-12(30)10(28)6(38-16)3-36-40(34,35)37-4-7-11(29)13(31)17(39-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)

> <INCHI_KEY>
OEZOLYYGFFTXNK-UHFFFAOYSA-N

> <FORMULA>
C19H25N8O12P

> <MOLECULAR_WEIGHT>
588.427

> <EXACT_MASS>
588.132955275

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.78812717405282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.8095270497344265

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.154018934453914

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.20357710441267507

> <JCHEM_PKA_STRONGEST_BASIC>
1.8947173803610544

> <JCHEM_POLAR_SURFACE_AREA>
299.13000000000005

> <JCHEM_REFRACTIVITY>
126.25979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260224
     RDKit          3D
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R...
 65 69  0  0  0  0  0  0  0  0999 V2000
   10.5549   -0.2099   -1.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337    0.0837   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.3329    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.6263    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    0.6833    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    1.0213    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.5666    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.7119    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.1624    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.0917    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    0.8091   -0.7725 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3448    0.9057   -2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3664   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2173   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.2899   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.5771   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.1970   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.2256    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -1.2282    0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -2.2930    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471   -1.8967    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4083   -0.5925    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4706    0.3065    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6361   -0.1318    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719    1.5881    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    1.9840   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359    3.3701   -0.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.1380   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1397   -0.1660    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -2.4507   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693   -2.4896   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.0374   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.3886    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.5861    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.2676    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.1885    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2416    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.4339   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382    0.4644   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.1363   -1.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    0.5876   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608   -1.1332   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    0.2900    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453    0.8155    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    1.8081    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.6208   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.9562    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.1217    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.6464    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.3166   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.4399    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4289   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -1.2220    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306   -3.3186    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9894    2.2271    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    4.0311    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569    3.7136   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -3.3582   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.6536   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.5589   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -2.2841    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.2193   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.6459    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.0714    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -1.5105    0.7358 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  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40  2  2  0
 36  6  1  0
 32 16  1  0
 29 19  1  0
 29 22  2  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  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     -13.090  12.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.550  12.211   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -10.780  10.877   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -11.550   9.544   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.780   8.210   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0     -13.090   9.544   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -13.860  10.877   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -15.400  10.877   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -9.240  10.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.335  12.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.870  11.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.870  10.107   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.335   9.632   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.624   9.202   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.785   7.671   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -4.539   6.766   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -5.444   5.520   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.634   8.011   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.208   1.884   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  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.624  12.553   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.811  13.588   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   40                                                  
CONECT   11   10   12   39                                                  
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                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   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   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   11                                                            
CONECT   40   10                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0260224
HETATM    1  N1  UNL     1      10.555  -0.210  -1.758  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.334   0.084  -1.032  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.314   0.333   0.316  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.134   0.626   0.955  1.00  0.00           C  
HETATM    5  N2  UNL     1       6.926   0.683   0.264  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.761   1.021   1.044  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.778   1.567   0.284  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.770   0.712   0.126  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.437   1.162   0.709  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.561   0.092   0.332  1.00  0.00           O  
HETATM   11  P1  UNL     1       0.463   0.809  -0.773  1.00  0.00           P  
HETATM   12  O3  UNL     1       1.345   0.906  -2.109  1.00  0.00           O  
HETATM   13  O4  UNL     1       0.116   2.366  -0.408  1.00  0.00           O  
HETATM   14  O5  UNL     1      -0.785  -0.217  -1.069  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.007   0.290  -0.624  1.00  0.00           C  
HETATM   16  C8  UNL     1      -3.147  -0.577  -1.020  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.372  -0.197  -0.563  1.00  0.00           O  
HETATM   18  C9  UNL     1      -4.918  -1.226   0.142  1.00  0.00           C  
HETATM   19  N3  UNL     1      -6.325  -1.228   0.304  1.00  0.00           N  
HETATM   20  C10 UNL     1      -7.079  -2.293   0.595  1.00  0.00           C  
HETATM   21  N4  UNL     1      -8.347  -1.897   0.672  1.00  0.00           N  
HETATM   22  C11 UNL     1      -8.408  -0.593   0.432  1.00  0.00           C  
HETATM   23  C12 UNL     1      -9.471   0.306   0.372  1.00  0.00           C  
HETATM   24  O7  UNL     1     -10.636  -0.132   0.609  1.00  0.00           O  
HETATM   25  N5  UNL     1      -9.172   1.588   0.063  1.00  0.00           N  
HETATM   26  C13 UNL     1      -7.934   1.984  -0.167  1.00  0.00           C  
HETATM   27  N6  UNL     1      -7.736   3.370  -0.506  1.00  0.00           N  
HETATM   28  N7  UNL     1      -6.907   1.138  -0.104  1.00  0.00           N  
HETATM   29  C14 UNL     1      -7.140  -0.166   0.198  1.00  0.00           C  
HETATM   30  C15 UNL     1      -4.418  -2.451  -0.620  1.00  0.00           C  
HETATM   31  O8  UNL     1      -5.069  -2.490  -1.860  1.00  0.00           O  
HETATM   32  C16 UNL     1      -2.969  -2.037  -0.838  1.00  0.00           C  
HETATM   33  O9  UNL     1      -2.272  -2.389   0.299  1.00  0.00           O  
HETATM   34  C17 UNL     1       4.130  -0.586   0.710  1.00  0.00           C  
HETATM   35  O10 UNL     1       3.064  -1.268   1.266  1.00  0.00           O  
HETATM   36  C18 UNL     1       5.206  -0.189   1.731  1.00  0.00           C  
HETATM   37  O11 UNL     1       6.121  -1.242   1.699  1.00  0.00           O  
HETATM   38  C19 UNL     1       6.993   0.434  -1.029  1.00  0.00           C  
HETATM   39  O12 UNL     1       5.938   0.464  -1.754  1.00  0.00           O  
HETATM   40  N8  UNL     1       8.151   0.136  -1.706  1.00  0.00           N  
HETATM   41  H1  UNL     1      11.208   0.588  -1.827  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.761  -1.133  -2.147  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.229   0.290   0.857  1.00  0.00           H  
HETATM   44  H4  UNL     1       8.045   0.816   2.011  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.068   1.808   1.802  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.559   0.621  -1.004  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.577   0.956   1.835  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.095   2.122   0.559  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.019   2.646   0.503  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.057   1.317  -1.092  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.013   0.440   0.476  1.00  0.00           H  
HETATM   52  H12 UNL     1      -3.218  -0.429  -2.181  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.458  -1.222   1.162  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.731  -3.319   0.746  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.989   2.227   0.022  1.00  0.00           H  
HETATM   56  H16 UNL     1      -7.281   4.031   0.196  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.057   3.714  -1.438  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.556  -3.358  -0.052  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.778  -1.654  -2.331  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.542  -2.559  -1.711  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.767  -2.284   1.140  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.537  -1.219  -0.079  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.247  -1.646   2.136  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.817   0.071   2.705  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.300  -1.511   0.736  1.00  0.00           H  
CONECT    1    2   41   42
CONECT    2    3   40   40
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6   38
CONECT    6    7   36   45
CONECT    7    8
CONECT    8    9   34   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   49
CONECT   14   15
CONECT   15   16   50   51
CONECT   16   17   32   52
CONECT   17   18
CONECT   18   19   30   53
CONECT   19   20   29
CONECT   20   21   21   54
CONECT   21   22
CONECT   22   23   29   29
CONECT   23   24   24   25
CONECT   25   26   55
CONECT   26   27   28   28
CONECT   27   56   57
CONECT   28   29
CONECT   30   31   32   58
CONECT   31   59
CONECT   32   33   60
CONECT   33   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   64
CONECT   37   65
CONECT   38   39   39   40
END

HMDB0260224
     RDKit          3D
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R...
 65 69  0  0  0  0  0  0  0  0999 V2000
   10.5549   -0.2099   -1.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337    0.0837   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.3329    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.6263    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    0.6833    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    1.0213    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.5666    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.7119    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.1624    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.0917    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    0.8091   -0.7725 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3448    0.9057   -2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3664   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2173   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.2899   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.5771   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.1970   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.2256    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -1.2282    0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -2.2930    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471   -1.8967    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4083   -0.5925    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4706    0.3065    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6361   -0.1318    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719    1.5881    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    1.9840   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359    3.3701   -0.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.1380   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1397   -0.1660    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -2.4507   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693   -2.4896   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.0374   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.3886    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.5861    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.2676    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.1885    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2416    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.4339   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382    0.4644   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.1363   -1.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    0.5876   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608   -1.1332   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    0.2900    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453    0.8155    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    1.8081    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.6208   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.9562    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.1217    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.6464    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.3166   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.4399    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4289   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -1.2220    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306   -3.3186    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9894    2.2271    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    4.0311    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569    3.7136   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -3.3582   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.6536   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.5589   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -2.2841    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.2193   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.6459    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.0714    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -1.5105    0.7358 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  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40  2  2  0
 36  6  1  0
 32 16  1  0
 29 19  1  0
 29 22  2  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphoric acid	Generator
{[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphinate	HMDB

Chemical Formula

C₁₉H₂₅N₈O₁₂P

Average Molecular Weight

588.427

Monoisotopic Molecular Weight

588.132955275

IUPAC Name

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

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2OC(COP(O)(=O)OCC3OC(C(O)C3O)N3C=CC(N)=NC3=O)C(O)C2O)C(=O)N1

InChI Identifier

InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-12(30)10(28)6(38-16)3-36-40(34,35)37-4-7-11(29)13(31)17(39-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)

InChI Key

OEZOLYYGFFTXNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pyrimidine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Hypoxanthine
6-oxopurine
Purine
Imidazopyrimidine
Dialkyl 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)

Source

Exogenous

Exogenous (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	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-0.2	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	299.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.26 m³·mol⁻¹	ChemAxon
Polarizability	52.79 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
AllCCS	[M+H]+	220.729	32859911
AllCCS	[M+H-H2O]+	219.544	32859911
AllCCS	[M+Na]+	222.086	32859911
AllCCS	[M+NH4]+	221.788	32859911
AllCCS	[M-H]-	213.644	32859911
AllCCS	[M+Na-2H]-	214.783	32859911
AllCCS	[M+HCOO]-	216.175	32859911
DeepCCS	[M+H]+	206.599	30932474
DeepCCS	[M-H]-	204.203	30932474
DeepCCS	[M-2H]-	237.085	30932474
DeepCCS	[M+Na]+	212.512	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.22 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8344 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	483.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	51.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	371.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	300.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1042.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	602.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	85.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	738.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	890.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	585.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	531.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate	NC1=NC2=C(N=CN2C2OC(COP(O)(=O)OCC3OC(C(O)C3O)N3C=CC(N)=NC3=O)C(O)C2O)C(=O)N1	5037.7	Standard polar	33892256
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate	NC1=NC2=C(N=CN2C2OC(COP(O)(=O)OCC3OC(C(O)C3O)N3C=CC(N)=NC3=O)C(O)C2O)C(=O)N1	3075.1	Standard non polar	33892256
[(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate	NC1=NC2=C(N=CN2C2OC(COP(O)(=O)OCC3OC(C(O)C3O)N3C=CC(N)=NC3=O)C(O)C2O)C(=O)N1	5724.2	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,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
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, 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	¹³C NMR Spectrum (1D, 200 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	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	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

156963784

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,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (HMDB0260224)

MOL for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

3D MOL for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

3D SDF for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

3D-SDF for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

PDB for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

3D PDB for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

SMILES for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

INCHI for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

Structure for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

3D Structure for HMDB0260224 ([(2R,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra