Molecule ID: 25244516

IUPAC Name: [3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate

Description: The molecule is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.

SMILES: O=C(COP(=O)([O-])[O-])Cc1cnc[nH]1

SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][=C][N][=C][NH1][Ring1][Branch1]

InChI: InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -2.2