Molecule ID: 1132

IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Description: The molecule is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-).

SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1

SELFIES: [C][C][=N][C][=C][Branch2][Ring1][S][C][N+1][=C][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][S][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: -1.2