[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate

C16H14ClFN2O6 — CID 127028223

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2O6/c17-9-3-1-8(2-4-9)15(23)26-11-5-13(25-12(11)7-21)20-6-10(18)14(22)19-16(20)24/h1-4,6,11-13,21H,5,7H2,(H,19,22,24)/t11-,12+,13+/m0/s1
InChIKeyKWNHGHKHLZMRLZ-YNEHKIRRSA-N
MW384.75 g/mol
LogP0.83
Rot. Bonds4

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate (PubChem CID 127028223) has the molecular formula C16H14ClFN2O6 and a molecular weight of 384.75 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
PubChem CID127028223
Molecular FormulaC16H14ClFN2O6
Molecular Weight384.75 g/mol
Exact Mass384.05
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2O6/c17-9-3-1-8(2-4-9)15(23)26-11-5-13(25-12(11)7-21)20-6-10(18)14(22)19-16(20)24/h1-4,6,11-13,21H,5,7H2,(H,19,22,24)/t11-,12+,13+/m0/s1
InChIKeyKWNHGHKHLZMRLZ-YNEHKIRRSA-N
XLogP0.83
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
CID 88740304
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
1-[(2R,4S,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 72697979
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium
CID 11799996
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
CID 169028824
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate (CID 127028223) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate is O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The InChIKey is KWNHGHKHLZMRLZ-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H14ClFN2O6/c17-9-3-1-8(2-4-9)15(23)26-11-5-13(25-12(11)7-21)20-6-10(18)14(22)19-16(20)24/h1-4,6,11-13,21H,5,7H2,(H,19,22,24)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate has a molecular weight of 384.75 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 127028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).