[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate

C23H18F2N2O8 — CID 124768219

IUPAC[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N2O8/c24-14-5-1-12(2-6-14)20(31)27-17(28)9-10-26(23(27)33)21-19(30)18(29)16(35-21)11-34-22(32)13-3-7-15(25)8-4-13/h1-10,16,18-19,21,29-30H,11H2/t16-,18-,19+,21-/m0/s1
InChIKeyGXAPNBFIANMTGM-ROPHOZQPSA-N
MW488.40 g/mol
LogP0.45
Rot. Bonds5

About [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate

[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate (PubChem CID 124768219) has the molecular formula C23H18F2N2O8 and a molecular weight of 488.40 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
PubChem CID124768219
Molecular FormulaC23H18F2N2O8
Molecular Weight488.40 g/mol
Exact Mass488.10
IUPAC Name[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N2O8/c24-14-5-1-12(2-6-14)20(31)27-17(28)9-10-26(23(27)33)21-19(30)18(29)16(35-21)11-34-22(32)13-3-7-15(25)8-4-13/h1-10,16,18-19,21,29-30H,11H2/t16-,18-,19+,21-/m0/s1
InChIKeyGXAPNBFIANMTGM-ROPHOZQPSA-N
XLogP0.45
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate 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

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855143
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
CID 100824102
[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11560059
[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 678090
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10787600
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The IUPAC name of [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate (CID 124768219) is [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate is O=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@H](O)[C@H]1O)c1ccc(F)cc1.
What is the InChIKey of [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The InChIKey is GXAPNBFIANMTGM-ROPHOZQPSA-N. The full InChI is InChI=1S/C23H18F2N2O8/c24-14-5-1-12(2-6-14)20(31)27-17(28)9-10-26(23(27)33)21-19(30)18(29)16(35-21)11-34-22(32)13-3-7-15(25)8-4-13/h1-10,16,18-19,21,29-30H,11H2/t16-,18-,19+,21-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate has a molecular weight of 488.40 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 124768219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).