[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H13N4O7P — CID 135398614

IUPAC[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyPHNGFPPXDJJADG-RRKCRQDMSA-N
MW332.21 g/mol
LogP-1.12
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135398614) has the molecular formula C10H13N4O7P and a molecular weight of 332.21 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135398614
Molecular FormulaC10H13N4O7P
Molecular Weight332.21 g/mol
Exact Mass332.05
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyPHNGFPPXDJJADG-RRKCRQDMSA-N
XLogP-1.12
TPSA159.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
CID 131880854
CID 131880854
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 25245836
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 135398614) is [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PHNGFPPXDJJADG-RRKCRQDMSA-N. The full InChI is InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 332.21 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135398614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).