[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid

C16H17N2O9P — CID 90696831

IUPAC[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
SMILESO=C(O[C@@H]1C[C@@H](OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H17N2O9P/c19-12-6-7-18(16(21)17-12)14-11(8-13(27-14)25-9-28(22,23)24)26-15(20)10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2,(H,17,19,21)(H2,22,23,24)/t11-,13+,14-/m1/s1
InChIKeyRIHBZMMMZZKAEP-KWCYVHTRSA-N
MW412.29 g/mol
LogP0.16
Rot. Bonds6

About [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid

[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid (PubChem CID 90696831) has the molecular formula C16H17N2O9P and a molecular weight of 412.29 g/mol. Its IUPAC name is [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
PubChem CID90696831
Molecular FormulaC16H17N2O9P
Molecular Weight412.29 g/mol
Exact Mass412.07
IUPAC Name[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
SMILESO=C(O[C@@H]1C[C@@H](OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H17N2O9P/c19-12-6-7-18(16(21)17-12)14-11(8-13(27-14)25-9-28(22,23)24)26-15(20)10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2,(H,17,19,21)(H2,22,23,24)/t11-,13+,14-/m1/s1
InChIKeyRIHBZMMMZZKAEP-KWCYVHTRSA-N
XLogP0.16
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 58521254
[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 70899830
[(2R,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid;[(2R,3S,5R)-5-(diethoxyphosphorylmethoxy)-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;iodo(trimethyl)silane
CID 159397867
[(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
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 57398426
[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 138530228
[(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
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid (CID 90696831) is [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid is O=C(O[C@@H]1C[C@@H](OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is RIHBZMMMZZKAEP-KWCYVHTRSA-N. The full InChI is InChI=1S/C16H17N2O9P/c19-12-6-7-18(16(21)17-12)14-11(8-13(27-14)25-9-28(22,23)24)26-15(20)10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2,(H,17,19,21)(H2,22,23,24)/t11-,13+,14-/m1/s1.
What are the key properties of [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid?
[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 412.29 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 90696831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).