[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate

C20H23N2O8P — CID 138530228

IUPAC[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
SMILESCOP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)CCC1OC(=O)c1ccccc1)OC
InChIInChI=1S/C20H23N2O8P/c1-27-31(26,28-2)13-11-16-15(30-19(24)14-6-4-3-5-7-14)8-9-18(29-16)22-12-10-17(23)21-20(22)25/h3-7,10-13,15-16,18H,8-9H2,1-2H3,(H,21,23,25)/b13-11+
InChIKeyUYYRZBSCESQONR-ACCUITESSA-N
MW450.38 g/mol
LogP2.44
Rot. Bonds7

About [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate

[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (PubChem CID 138530228) has the molecular formula C20H23N2O8P and a molecular weight of 450.38 g/mol. Its IUPAC name is [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
PubChem CID138530228
Molecular FormulaC20H23N2O8P
Molecular Weight450.38 g/mol
Exact Mass450.12
IUPAC Name[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
SMILESCOP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)CCC1OC(=O)c1ccccc1)OC
InChIInChI=1S/C20H23N2O8P/c1-27-31(26,28-2)13-11-16-15(30-19(24)14-6-4-3-5-7-14)8-9-18(29-16)22-12-10-17(23)21-20(22)25/h3-7,10-13,15-16,18H,8-9H2,1-2H3,(H,21,23,25)/b13-11+
InChIKeyUYYRZBSCESQONR-ACCUITESSA-N
XLogP2.44
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 70899830
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(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
1-[(2R,5S)-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70373655
[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-hydroxy-dimethoxyphosphanium
CID 142554941
(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 23268762
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530271
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The IUPAC name of [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (CID 138530228) is [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.
What is the SMILES notation for [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The canonical SMILES for [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is COP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)CCC1OC(=O)c1ccccc1)OC.
What is the InChIKey of [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The InChIKey is UYYRZBSCESQONR-ACCUITESSA-N. The full InChI is InChI=1S/C20H23N2O8P/c1-27-31(26,28-2)13-11-16-15(30-19(24)14-6-4-3-5-7-14)8-9-18(29-16)22-12-10-17(23)21-20(22)25/h3-7,10-13,15-16,18H,8-9H2,1-2H3,(H,21,23,25)/b13-11+.
What are the key properties of [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
[2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate has a molecular weight of 450.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-dimethoxyphosphorylethenyl]-6-(2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is sourced from PubChem (CID 138530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).