[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid

C10H14N5O8P — CID 175301298

IUPAC[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
SMILESNc1nc2c(nc(P(=O)(O)O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H14N5O8P/c11-9-13-6-3(7(19)14-9)12-10(24(20,21)22)15(6)8-5(18)4(17)2(1-16)23-8/h2,4-5,8,16-18H,1H2,(H2,20,21,22)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1
InChIKeyUVBLICUSHGMRGN-UMMCILCDSA-N
MW363.22 g/mol
LogP-3.88
Rot. Bonds3

About [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid

[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid (PubChem CID 175301298) has the molecular formula C10H14N5O8P and a molecular weight of 363.22 g/mol. Its IUPAC name is [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
PubChem CID175301298
Molecular FormulaC10H14N5O8P
Molecular Weight363.22 g/mol
Exact Mass363.06
IUPAC Name[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
SMILESNc1nc2c(nc(P(=O)(O)O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H14N5O8P/c11-9-13-6-3(7(19)14-9)12-10(24(20,21)22)15(6)8-5(18)4(17)2(1-16)23-8/h2,4-5,8,16-18H,1H2,(H2,20,21,22)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1
InChIKeyUVBLICUSHGMRGN-UMMCILCDSA-N
XLogP-3.88
TPSA217.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.22
LogP ≤ 5-3.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
CID 135768807
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
CID 136511192
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid?
The IUPAC name of [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid (CID 175301298) is [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid.
What is the SMILES notation for [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid?
The canonical SMILES for [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid is Nc1nc2c(nc(P(=O)(O)O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid?
The InChIKey is UVBLICUSHGMRGN-UMMCILCDSA-N. The full InChI is InChI=1S/C10H14N5O8P/c11-9-13-6-3(7(19)14-9)12-10(24(20,21)22)15(6)8-5(18)4(17)2(1-16)23-8/h2,4-5,8,16-18H,1H2,(H2,20,21,22)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1.
What are the key properties of [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid?
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid has a molecular weight of 363.22 g/mol, XLogP of -3.88, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid is sourced from PubChem (CID 175301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).