Molecule ID: 3382778

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

Description: The molecule is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).

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

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

InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -0.2