Molecule ID: 5327150

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

Description: The molecule is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine.

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

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

InChI: InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -1.3