Molecule ID: 511

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

Description: The molecule is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-).

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

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

InChI: InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

Molecular Properties:
- Polar Surface Area: 244.0 Ų
- LogP: -2.3