[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid

C17H17N2O8P — CID 70899830

IUPAC[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
SMILESO=C(O[C@@H]1C[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H17N2O8P/c20-14-6-8-19(17(22)18-14)15-13(10-12(26-15)7-9-28(23,24)25)27-16(21)11-4-2-1-3-5-11/h1-9,12-13,15H,10H2,(H,18,20,22)(H2,23,24,25)/b9-7+/t12-,13-,15-/m1/s1
InChIKeyZCPIIULHSWJGMO-BSUNCPLPSA-N
MW408.30 g/mol
LogP0.74
Rot. Bonds5

About [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 70899830) has the molecular formula C17H17N2O8P and a molecular weight of 408.30 g/mol. Its IUPAC name is [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
PubChem CID70899830
Molecular FormulaC17H17N2O8P
Molecular Weight408.30 g/mol
Exact Mass408.07
IUPAC Name[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
SMILESO=C(O[C@@H]1C[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H17N2O8P/c20-14-6-8-19(17(22)18-14)15-13(10-12(26-15)7-9-28(23,24)25)27-16(21)11-4-2-1-3-5-11/h1-9,12-13,15H,10H2,(H,18,20,22)(H2,23,24,25)/b9-7+/t12-,13-,15-/m1/s1
InChIKeyZCPIIULHSWJGMO-BSUNCPLPSA-N
XLogP0.74
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 58521254
[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 90696831
[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 138530228
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
[(3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methylideneoxolan-3-yl] benzoate
CID 101048764
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
CID 25189340
[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 58078387
2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenylphosphonic acid
CID 68594152

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid (CID 70899830) is [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid is O=C(O[C@@H]1C[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is ZCPIIULHSWJGMO-BSUNCPLPSA-N. The full InChI is InChI=1S/C17H17N2O8P/c20-14-6-8-19(17(22)18-14)15-13(10-12(26-15)7-9-28(23,24)25)27-16(21)11-4-2-1-3-5-11/h1-9,12-13,15H,10H2,(H,18,20,22)(H2,23,24,25)/b9-7+/t12-,13-,15-/m1/s1.
What are the key properties of [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 408.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 70899830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).