[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid

C10H15N2O8P — CID 5276916

IUPAC[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid
SMILESCc1cn([C@@H]2OC[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8P/c1-5-2-12(10(15)11-8(5)14)9-7(13)6(3-19-9)20-4-21(16,17)18/h2,6-7,9,13H,3-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
InChIKeyQGPRFLWCTPUYOD-LKEWCRSYSA-N
MW322.21 g/mol
LogP-1.74
Rot. Bonds4

About [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid

[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid (PubChem CID 5276916) has the molecular formula C10H15N2O8P and a molecular weight of 322.21 g/mol. Its IUPAC name is [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid
PubChem CID5276916
Molecular FormulaC10H15N2O8P
Molecular Weight322.21 g/mol
Exact Mass322.06
IUPAC Name[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid
SMILESCc1cn([C@@H]2OC[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8P/c1-5-2-12(10(15)11-8(5)14)9-7(13)6(3-19-9)20-4-21(16,17)18/h2,6-7,9,13H,3-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
InChIKeyQGPRFLWCTPUYOD-LKEWCRSYSA-N
XLogP-1.74
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid?
The IUPAC name of [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid (CID 5276916) is [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid?
The canonical SMILES for [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid is Cc1cn([C@@H]2OC[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid?
The InChIKey is QGPRFLWCTPUYOD-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H15N2O8P/c1-5-2-12(10(15)11-8(5)14)9-7(13)6(3-19-9)20-4-21(16,17)18/h2,6-7,9,13H,3-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1.
What are the key properties of [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid?
[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid has a molecular weight of 322.21 g/mol, XLogP of -1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylphosphonic acid is sourced from PubChem (CID 5276916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).