[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C13H17N2O8P — CID 46936911

IUPAC[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1
InChIKeyVYUPJUKSTVHSQI-WUHRBBMRSA-N
MW360.26 g/mol
LogP-0.23
Rot. Bonds5

About [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46936911) has the molecular formula C13H17N2O8P and a molecular weight of 360.26 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46936911
Molecular FormulaC13H17N2O8P
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1
InChIKeyVYUPJUKSTVHSQI-WUHRBBMRSA-N
XLogP-0.23
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 5-0.23
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

[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
[(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)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71813014
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253731
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57295377
[(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
[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 46936911) is [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is COc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VYUPJUKSTVHSQI-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 360.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46936911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).