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

C10H13N4O8P — CID 45052544

IUPAC[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1N=CN=C2C1N=CN2[C@@H]1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-7,10,15-16H,1H2,(H2,18,19,20)/t4?,5?,6?,7?,10-/m1/s1
InChIKeyAQXKGQJLGOXRBW-IQVGMVPASA-N
MW348.21 g/mol
LogP-2.78
Rot. Bonds4

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

[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 45052544) has the molecular formula C10H13N4O8P and a molecular weight of 348.21 g/mol. Its IUPAC name is [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID45052544
Molecular FormulaC10H13N4O8P
Molecular Weight348.21 g/mol
Exact Mass348.05
IUPAC Name[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1N=CN=C2C1N=CN2[C@@H]1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-7,10,15-16H,1H2,(H2,18,19,20)/t4?,5?,6?,7?,10-/m1/s1
InChIKeyAQXKGQJLGOXRBW-IQVGMVPASA-N
XLogP-2.78
TPSA173.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 73179537
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122130232
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171035222
CID 45055357
CID 45055357
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 45052522
[3,4-dihydroxy-5-(4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 3274684
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 151390054
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 45052544) is [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=C1N=CN=C2C1N=CN2[C@@H]1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is AQXKGQJLGOXRBW-IQVGMVPASA-N. The full InChI is InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-7,10,15-16H,1H2,(H2,18,19,20)/t4?,5?,6?,7?,10-/m1/s1.
What are the key properties of [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 348.21 g/mol, XLogP of -2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 45052544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).