thiamine monophosphate

Ligand id: 4580

Name: thiamine monophosphate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 160.49
Molecular weight 345.08
XLogP -0.59
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]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
International Nonproprietary Names
INN number INN
702 monophosphothiamine
Database Links
CAS Registry No. 10023-48-0 (source: Scifinder)
ChEBI CHEBI:9533
ChEMBL Ligand CHEMBL1236378
PubChem CID 1131
RCSB PDB Ligand TPS
Search Google for chemical match using the InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-O
Search Google for chemicals with the same backbone HZSAJDVWZRBGIF
Search PubMed clinical trials monophosphothiamine
Search PubMed titles monophosphothiamine
Search PubMed titles/abstracts monophosphothiamine
Search UniChem for chemical match using the InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-O
Search UniChem for chemicals with the same backbone HZSAJDVWZRBGIF
Wikipedia Thiamine_monophosphate