Molecule ID: 23724626

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

Description: The molecule is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.

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

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

InChI: InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -0.7