4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol

C12H19FN2O6 — CID 22624074

IUPAC4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol
SMILESOCC(O)C(O)Cc1cncc(C(F)C(O)C(O)CO)n1
InChIInChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2
InChIKeyYCMFEMALLCKRAL-UHFFFAOYSA-N
MW306.29 g/mol
LogP-2.54
Rot. Bonds8

About 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol

4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol (PubChem CID 22624074) has the molecular formula C12H19FN2O6 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol
PubChem CID22624074
Molecular FormulaC12H19FN2O6
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Name4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol
SMILESOCC(O)C(O)Cc1cncc(C(F)C(O)C(O)CO)n1
InChIInChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2
InChIKeyYCMFEMALLCKRAL-UHFFFAOYSA-N
XLogP-2.54
TPSA147.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.29
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol 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 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol?
The IUPAC name of 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol (CID 22624074) is 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol.
What is the SMILES notation for 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol?
The canonical SMILES for 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol is OCC(O)C(O)Cc1cncc(C(F)C(O)C(O)CO)n1.
What is the InChIKey of 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol?
The InChIKey is YCMFEMALLCKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O6/c13-11(12(21)10(20)5-17)7-3-14-2-6(15-7)1-8(18)9(19)4-16/h2-3,8-12,16-21H,1,4-5H2.
What are the key properties of 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol?
4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol has a molecular weight of 306.29 g/mol, XLogP of -2.54, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3-triol is sourced from PubChem (CID 22624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).