2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

C16H19N2O8P — CID 57403613

IUPAC2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIInChI=1S/C16H19N2O8P/c19-12-11(6-7-27(23,24)25)26-15(13(12)20)18-8-10(14(21)17-16(18)22)9-4-2-1-3-5-9/h1-5,8,11-13,15,19-20H,6-7H2,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyAUMMVWNWBYWDQT-RGCMKSIDSA-N
MW398.31 g/mol
LogP-0.61
Rot. Bonds5

About 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 57403613) has the molecular formula C16H19N2O8P and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
PubChem CID57403613
Molecular FormulaC16H19N2O8P
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIInChI=1S/C16H19N2O8P/c19-12-11(6-7-27(23,24)25)26-15(13(12)20)18-8-10(14(21)17-16(18)22)9-4-2-1-3-5-9/h1-5,8,11-13,15,19-20H,6-7H2,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyAUMMVWNWBYWDQT-RGCMKSIDSA-N
XLogP-0.61
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (CID 57403613) is 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The InChIKey is AUMMVWNWBYWDQT-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H19N2O8P/c19-12-11(6-7-27(23,24)25)26-15(13(12)20)18-8-10(14(21)17-16(18)22)9-4-2-1-3-5-9/h1-5,8,11-13,15,19-20H,6-7H2,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 398.31 g/mol, XLogP of -0.61, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 57403613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).