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

C16H15FN2O6 — CID 127028855

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C16H15FN2O6/c17-10-7-19(16(23)18-14(10)21)13-6-11(12(8-20)24-13)25-15(22)9-4-2-1-3-5-9/h1-5,7,11-13,20H,6,8H2,(H,18,21,23)/t11-,12+,13+/m0/s1
InChIKeyWINHOLWWINLHRE-YNEHKIRRSA-N
MW350.30 g/mol
LogP0.18
Rot. Bonds4

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

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 127028855) has the molecular formula C16H15FN2O6 and a molecular weight of 350.30 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID127028855
Molecular FormulaC16H15FN2O6
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C16H15FN2O6/c17-10-7-19(16(23)18-14(10)21)13-6-11(12(8-20)24-13)25-15(22)9-4-2-1-3-5-9/h1-5,7,11-13,20H,6,8H2,(H,18,21,23)/t11-,12+,13+/m0/s1
InChIKeyWINHOLWWINLHRE-YNEHKIRRSA-N
XLogP0.18
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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] benzoate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 127028855) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is WINHOLWWINLHRE-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H15FN2O6/c17-10-7-19(16(23)18-14(10)21)13-6-11(12(8-20)24-13)25-15(22)9-4-2-1-3-5-9/h1-5,7,11-13,20H,6,8H2,(H,18,21,23)/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] benzoate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 350.30 g/mol, XLogP of 0.18, 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] benzoate is sourced from PubChem (CID 127028855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).