Molecule ID: 440568

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

Description: The molecule is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(1-hydroxyethyl)thiamine diphosphate(2-).

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][O][P][=Branch1][C][=O][Branch1][C][O][O][=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+1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -1.6