5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one

C12H13FN2O6 — CID 164880888

IUPAC5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC
InChIInChI=1S/C12H13FN2O6/c1-3-6-4-15(11(19)14-9(6)20-2)10-7(17)8(18)12(13,5-16)21-10/h1,4,7-8,10,16-18H,5H2,2H3/t7-,8+,10-,12-/m1/s1
InChIKeyUCSTVYQZGGSCHJ-UJYYTQATSA-N
MW300.24 g/mol
LogP-1.86
Rot. Bonds3

About 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one

5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one (PubChem CID 164880888) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
PubChem CID164880888
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC
InChIInChI=1S/C12H13FN2O6/c1-3-6-4-15(11(19)14-9(6)20-2)10-7(17)8(18)12(13,5-16)21-10/h1,4,7-8,10,16-18H,5H2,2H3/t7-,8+,10-,12-/m1/s1
InChIKeyUCSTVYQZGGSCHJ-UJYYTQATSA-N
XLogP-1.86
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?
The IUPAC name of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one (CID 164880888) is 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one.
What is the SMILES notation for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?
The canonical SMILES for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC.
What is the InChIKey of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?
The InChIKey is UCSTVYQZGGSCHJ-UJYYTQATSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-3-6-4-15(11(19)14-9(6)20-2)10-7(17)8(18)12(13,5-16)21-10/h1,4,7-8,10,16-18H,5H2,2H3/t7-,8+,10-,12-/m1/s1.
What are the key properties of 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one?
5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one has a molecular weight of 300.24 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one is sourced from PubChem (CID 164880888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).