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

C30H36FN2O9P — CID 58971968

IUPAC[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate
SMILESCCOP(=O)(COC1CC(n2ccc(=O)n(COCc3ccccc3)c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C30H36FN2O9P/c1-4-40-43(37,41-5-2)21-39-24-18-25(30(3,31)27(24)42-28(35)23-14-10-7-11-15-23)32-17-16-26(34)33(29(32)36)20-38-19-22-12-8-6-9-13-22/h6-17,24-25,27H,4-5,18-21H2,1-3H3
InChIKeyPRGMKZCKTXLQEN-UHFFFAOYSA-N
MW618.60 g/mol
LogP4.69
Rot. Bonds14

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

[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate (PubChem CID 58971968) has the molecular formula C30H36FN2O9P and a molecular weight of 618.60 g/mol. Its IUPAC name is [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate.

Molecular Properties

Compound Name[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate
PubChem CID58971968
Molecular FormulaC30H36FN2O9P
Molecular Weight618.60 g/mol
Exact Mass618.21
IUPAC Name[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate
SMILESCCOP(=O)(COC1CC(n2ccc(=O)n(COCc3ccccc3)c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C30H36FN2O9P/c1-4-40-43(37,41-5-2)21-39-24-18-25(30(3,31)27(24)42-28(35)23-14-10-7-11-15-23)32-17-16-26(34)33(29(32)36)20-38-19-22-12-8-6-9-13-22/h6-17,24-25,27H,4-5,18-21H2,1-3H3
InChIKeyPRGMKZCKTXLQEN-UHFFFAOYSA-N
XLogP4.69
TPSA124.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-(diethoxyphosphorylmethoxy)-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methylcyclopentyl] benzoate
CID 58971981
[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate
CID 118968608
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
[(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)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
CID 167378765
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 175677961
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 149460218
3-(phenylmethoxymethyl)-1-propylpyrimidine-2,4-dione
CID 102940695
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606

Frequently Asked Questions

What is the IUPAC name of [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate?
The IUPAC name of [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate (CID 58971968) is [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate.
What is the SMILES notation for [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate?
The canonical SMILES for [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate is CCOP(=O)(COC1CC(n2ccc(=O)n(COCc3ccccc3)c2=O)C(C)(F)C1OC(=O)c1ccccc1)OCC.
What is the InChIKey of [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate?
The InChIKey is PRGMKZCKTXLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN2O9P/c1-4-40-43(37,41-5-2)21-39-24-18-25(30(3,31)27(24)42-28(35)23-14-10-7-11-15-23)32-17-16-26(34)33(29(32)36)20-38-19-22-12-8-6-9-13-22/h6-17,24-25,27H,4-5,18-21H2,1-3H3.
What are the key properties of [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate?
[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate has a molecular weight of 618.60 g/mol, XLogP of 4.69, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate is sourced from PubChem (CID 58971968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).