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

C9H11FN2O4 — CID 118004774

IUPAC5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
SMILESO=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2F)c[nH]1
InChIInChI=1S/C9H11FN2O4/c10-7-8(15)5(3-13)16-9(7)4-1-12-6(14)2-11-4/h1-2,5,7-9,13,15H,3H2,(H,12,14)/t5-,7+,8?,9+/m1/s1
InChIKeyUKSPIRZNKFDMBB-DUQYIQTESA-N
MW230.19 g/mol
LogP-1.10
Rot. Bonds2

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

5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one (PubChem CID 118004774) has the molecular formula C9H11FN2O4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
PubChem CID118004774
Molecular FormulaC9H11FN2O4
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one
SMILESO=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2F)c[nH]1
InChIInChI=1S/C9H11FN2O4/c10-7-8(15)5(3-13)16-9(7)4-1-12-6(14)2-11-4/h1-2,5,7-9,13,15H,3H2,(H,12,14)/t5-,7+,8?,9+/m1/s1
InChIKeyUKSPIRZNKFDMBB-DUQYIQTESA-N
XLogP-1.10
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one (CID 118004774) is 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one is O=c1cnc([C@@H]2O[C@H](CO)C(O)[C@@H]2F)c[nH]1.
What is the InChIKey of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
The InChIKey is UKSPIRZNKFDMBB-DUQYIQTESA-N. The full InChI is InChI=1S/C9H11FN2O4/c10-7-8(15)5(3-13)16-9(7)4-1-12-6(14)2-11-4/h1-2,5,7-9,13,15H,3H2,(H,12,14)/t5-,7+,8?,9+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one?
5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazin-2-one has a molecular weight of 230.19 g/mol, XLogP of -1.10, 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]-1H-pyrazin-2-one is sourced from PubChem (CID 118004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).