thiamine monophosphate   Click here for help

GtoPdb Ligand ID: 4580

PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 160.49
Molecular weight 345.08
XLogP -0.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O
Isomeric SMILES Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O
InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChI Key HZSAJDVWZRBGIF-UHFFFAOYSA-O
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
International Nonproprietary Names Click here for help
INN number INN
702 monophosphothiamine
Database Links Click here for help
CAS Registry No. 10023-48-0 (source: Scifinder)
ChEBI CHEBI:9533
ChEMBL Ligand CHEMBL1236378
GtoPdb PubChem SID 178101301
PubChem CID 1131
RCSB PDB Ligand TPS
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Wikipedia Thiamine_monophosphate