Molecule ID: 135926564

IUPAC Name: 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoate

Description: The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine.

SMILES: O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c([O-])ncnc43)[C@H](O)[C@@H]2O)c1

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

InChI: InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 0.7