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

C11H11FN2O4 — CID 118004692

IUPAC6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
SMILESC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C11H11FN2O4/c1-2-5-9(13-3-7(16)14-5)11-8(12)10(17)6(4-15)18-11/h1,3,6,8,10-11,15,17H,4H2,(H,14,16)/t6-,8+,10?,11-/m1/s1
InChIKeyBDRFFMYURQFRCG-ANCVAQKZSA-N
MW254.22 g/mol
LogP-1.12
Rot. Bonds2

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

6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one (PubChem CID 118004692) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
PubChem CID118004692
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
SMILESC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C11H11FN2O4/c1-2-5-9(13-3-7(16)14-5)11-8(12)10(17)6(4-15)18-11/h1,3,6,8,10-11,15,17H,4H2,(H,14,16)/t6-,8+,10?,11-/m1/s1
InChIKeyBDRFFMYURQFRCG-ANCVAQKZSA-N
XLogP-1.12
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The IUPAC name of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one (CID 118004692) is 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The canonical SMILES for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one is C#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The InChIKey is BDRFFMYURQFRCG-ANCVAQKZSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-2-5-9(13-3-7(16)14-5)11-8(12)10(17)6(4-15)18-11/h1,3,6,8,10-11,15,17H,4H2,(H,14,16)/t6-,8+,10?,11-/m1/s1.
What are the key properties of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one has a molecular weight of 254.22 g/mol, XLogP of -1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 118004692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).