5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one

C12H13FN2O4 — CID 118005321

IUPAC5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one
SMILESCC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C12H13FN2O4/c1-2-3-6-10(14-4-8(17)15-6)12-9(13)11(18)7(5-16)19-12/h4,7,9,11-12,16,18H,5H2,1H3,(H,15,17)/t7-,9+,11?,12-/m1/s1
InChIKeyIGCFLHKPRCGECU-DLDKZQDRSA-N
MW268.24 g/mol
LogP-0.73
Rot. Bonds2

About 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one

5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one (PubChem CID 118005321) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one
PubChem CID118005321
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one
SMILESCC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C12H13FN2O4/c1-2-3-6-10(14-4-8(17)15-6)12-9(13)11(18)7(5-16)19-12/h4,7,9,11-12,16,18H,5H2,1H3,(H,15,17)/t7-,9+,11?,12-/m1/s1
InChIKeyIGCFLHKPRCGECU-DLDKZQDRSA-N
XLogP-0.73
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one (CID 118005321) is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one is CC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one?
The InChIKey is IGCFLHKPRCGECU-DLDKZQDRSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-2-3-6-10(14-4-8(17)15-6)12-9(13)11(18)7(5-16)19-12/h4,7,9,11-12,16,18H,5H2,1H3,(H,15,17)/t7-,9+,11?,12-/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one?
5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one has a molecular weight of 268.24 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-1-ynyl-1H-pyrazin-2-one is sourced from PubChem (CID 118005321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).