[3H]thiamine   Click here for help

GtoPdb Ligand ID: 4628

Synonyms: [3H]-thiamine | [3H]vitamin B1
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 104.15
Molecular weight 265.11
XLogP 0.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
Isomeric SMILES OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms Click here for help
[3H]-thiamine | [3H]vitamin B1
Database Links Click here for help
ChEMBL Ligand CHEMBL1547
DrugCentral Ligand 2832
GtoPdb PubChem SID 178101346
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 UniChem for chemical match using the InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JZRWCGZRTZMZEH