[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate

C22H28FN2O8P — CID 58971981

IUPAC[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate
SMILESCCOP(=O)(COC1CC(n2ccc(=O)[nH]c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H28FN2O8P/c1-4-31-34(29,32-5-2)14-30-16-13-17(25-12-11-18(26)24-21(25)28)22(3,23)19(16)33-20(27)15-9-7-6-8-10-15/h6-12,16-17,19H,4-5,13-14H2,1-3H3,(H,24,26,28)
InChIKeyJILGOBPDQNKWFU-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.04
Rot. Bonds10

About [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate

[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate (PubChem CID 58971981) has the molecular formula C22H28FN2O8P and a molecular weight of 498.44 g/mol. Its IUPAC name is [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate.

Molecular Properties

Compound Name[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate
PubChem CID58971981
Molecular FormulaC22H28FN2O8P
Molecular Weight498.44 g/mol
Exact Mass498.16
IUPAC Name[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate
SMILESCCOP(=O)(COC1CC(n2ccc(=O)[nH]c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H28FN2O8P/c1-4-31-34(29,32-5-2)14-30-16-13-17(25-12-11-18(26)24-21(25)28)22(3,23)19(16)33-20(27)15-9-7-6-8-10-15/h6-12,16-17,19H,4-5,13-14H2,1-3H3,(H,24,26,28)
InChIKeyJILGOBPDQNKWFU-UHFFFAOYSA-N
XLogP3.04
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.04
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

[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate
CID 58971968
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(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
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
CID 142962197
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426

Frequently Asked Questions

What is the IUPAC name of [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate?
The IUPAC name of [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate (CID 58971981) is [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate.
What is the SMILES notation for [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate?
The canonical SMILES for [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate is CCOP(=O)(COC1CC(n2ccc(=O)[nH]c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC.
What is the InChIKey of [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate?
The InChIKey is JILGOBPDQNKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN2O8P/c1-4-31-34(29,32-5-2)14-30-16-13-17(25-12-11-18(26)24-21(25)28)22(3,23)19(16)33-20(27)15-9-7-6-8-10-15/h6-12,16-17,19H,4-5,13-14H2,1-3H3,(H,24,26,28).
What are the key properties of [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate?
[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate has a molecular weight of 498.44 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate is sourced from PubChem (CID 58971981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).