Molecule ID: 46878487

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

Description: The molecule is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.

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

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

InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -1.9