[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C11H17N4O8P — CID 57295377

IUPAC[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCN1C=Nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)C1O
InChIInChI=1S/C11H17N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,10-11,16-18H,2H2,1H3,(H2,19,20,21)/t5-,7?,8?,10?,11-/m1/s1
InChIKeyLFDDZSBIMNELER-WQIKJBKWSA-N
MW364.25 g/mol
LogP-1.79
Rot. Bonds4

About [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 57295377) has the molecular formula C11H17N4O8P and a molecular weight of 364.25 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID57295377
Molecular FormulaC11H17N4O8P
Molecular Weight364.25 g/mol
Exact Mass364.08
IUPAC Name[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCN1C=Nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)C1O
InChIInChI=1S/C11H17N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,10-11,16-18H,2H2,1H3,(H2,19,20,21)/t5-,7?,8?,10?,11-/m1/s1
InChIKeyLFDDZSBIMNELER-WQIKJBKWSA-N
XLogP-1.79
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90824545
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
[(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
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936911

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 57295377) is [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)C1O.
What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LFDDZSBIMNELER-WQIKJBKWSA-N. The full InChI is InChI=1S/C11H17N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,10-11,16-18H,2H2,1H3,(H2,19,20,21)/t5-,7?,8?,10?,11-/m1/s1.
What are the key properties of [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 364.25 g/mol, XLogP of -1.79, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 57295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).