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

C13H13FN2O6 — CID 164880927

IUPAC4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC=C
InChIInChI=1S/C13H13FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,4-5,8-9,11,17-19H,2,6H2/t8-,9+,11-,13-/m1/s1
InChIKeyIMGJODLAWDBIDC-INTNWOOBSA-N
MW312.25 g/mol
LogP-1.34
Rot. Bonds4

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

4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 164880927) has the molecular formula C13H13FN2O6 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID164880927
Molecular FormulaC13H13FN2O6
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC=C
InChIInChI=1S/C13H13FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,4-5,8-9,11,17-19H,2,6H2/t8-,9+,11-,13-/m1/s1
InChIKeyIMGJODLAWDBIDC-INTNWOOBSA-N
XLogP-1.34
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 164880927) is 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC=C.
What is the InChIKey of 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is IMGJODLAWDBIDC-INTNWOOBSA-N. The full InChI is InChI=1S/C13H13FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,4-5,8-9,11,17-19H,2,6H2/t8-,9+,11-,13-/m1/s1.
What are the key properties of 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 312.25 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 164880927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).