thiamine

Ligand id: 4629

Name: thiamine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 104.15
Molecular weight 265.11
XLogP 0.64
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
International Nonproprietary Names
INN number INN
432 thiamine
Synonyms
vitamin B1
Database Links
BitterDB Ligand 68
CAS Registry No. 59-43-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1547
DrugBank Ligand DB00152
PubChem CID 1130
RCSB PDB Ligand VIB
Search Google for chemical match using the InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JZRWCGZRTZMZEH
Search PubMed clinical trials thiamine
Search PubMed titles thiamine
Search PubMed titles/abstracts thiamine
Search UniChem for chemical match using the InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JZRWCGZRTZMZEH
Wikipedia Thiamine
Comments
Approved as a nutraceutical by the FDA as thiamine hydrochloride in 1972, no prior history available.