Molecule ID: 49791945

IUPAC Name: 2-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]acetate

Description: The molecule is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.

SMILES: O=C([O-])Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cn1

SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][N][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=N][Ring2][Ring1][C]

InChI: InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: -3.3