Molecule ID: 121992

IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

Description: The molecule is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).

SMILES: O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1

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

InChI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -2.7