[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid

C10H13N4O6P — CID 137314788

IUPAC[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](OCP(=O)(O)O)CO1
InChIInChI=1S/C10H13N4O6P/c15-10-8-9(11-3-12-10)14(4-13-8)7-1-6(2-19-7)20-5-21(16,17)18/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H2,16,17,18)/t6-,7-/m1/s1
InChIKeyJZXZLBSOFFMZQE-RNFRBKRXSA-N
MW316.21 g/mol
LogP-0.44
Rot. Bonds4

About [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid

[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid (PubChem CID 137314788) has the molecular formula C10H13N4O6P and a molecular weight of 316.21 g/mol. Its IUPAC name is [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
PubChem CID137314788
Molecular FormulaC10H13N4O6P
Molecular Weight316.21 g/mol
Exact Mass316.06
IUPAC Name[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](OCP(=O)(O)O)CO1
InChIInChI=1S/C10H13N4O6P/c15-10-8-9(11-3-12-10)14(4-13-8)7-1-6(2-19-7)20-5-21(16,17)18/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H2,16,17,18)/t6-,7-/m1/s1
InChIKeyJZXZLBSOFFMZQE-RNFRBKRXSA-N
XLogP-0.44
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine
CID 11222102
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid?
The IUPAC name of [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid (CID 137314788) is [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid?
The canonical SMILES for [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid is O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](OCP(=O)(O)O)CO1.
What is the InChIKey of [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid?
The InChIKey is JZXZLBSOFFMZQE-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13N4O6P/c15-10-8-9(11-3-12-10)14(4-13-8)7-1-6(2-19-7)20-5-21(16,17)18/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H2,16,17,18)/t6-,7-/m1/s1.
What are the key properties of [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid?
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid has a molecular weight of 316.21 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid is sourced from PubChem (CID 137314788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).