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

C13H13FN2O7 — CID 164880842

IUPAC[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)=O
InChIInChI=1S/C13H13FN2O7/c1-3-7-4-16(12(21)15-10(7)22-6(2)18)11-8(19)9(20)13(14,5-17)23-11/h1,4,8-9,11,17,19-20H,5H2,2H3/t8-,9+,11-,13-/m1/s1
InChIKeyGMLMZYVXIPXSTO-INTNWOOBSA-N
MW328.25 g/mol
LogP-1.94
Rot. Bonds3

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

[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate (PubChem CID 164880842) has the molecular formula C13H13FN2O7 and a molecular weight of 328.25 g/mol. Its IUPAC name is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate.

Molecular Properties

Compound Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate
PubChem CID164880842
Molecular FormulaC13H13FN2O7
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate
SMILESC#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)=O
InChIInChI=1S/C13H13FN2O7/c1-3-7-4-16(12(21)15-10(7)22-6(2)18)11-8(19)9(20)13(14,5-17)23-11/h1,4,8-9,11,17,19-20H,5H2,2H3/t8-,9+,11-,13-/m1/s1
InChIKeyGMLMZYVXIPXSTO-INTNWOOBSA-N
XLogP-1.94
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-2-oxopyrimidin-4-yl] acetate?
The IUPAC name of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate (CID 164880842) is [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate.
What is the SMILES notation for [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate?
The canonical SMILES for [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate is C#Cc1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)nc1OC(C)=O.
What is the InChIKey of [5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate?
The InChIKey is GMLMZYVXIPXSTO-INTNWOOBSA-N. The full InChI is InChI=1S/C13H13FN2O7/c1-3-7-4-16(12(21)15-10(7)22-6(2)18)11-8(19)9(20)13(14,5-17)23-11/h1,4,8-9,11,17,19-20H,5H2,2H3/t8-,9+,11-,13-/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]-2-oxopyrimidin-4-yl] acetate?
[5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] acetate has a molecular weight of 328.25 g/mol, XLogP of -1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-oxopyrimidin-4-yl] acetate is sourced from PubChem (CID 164880842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).