Molecule ID: 25137931

IUPAC Name: 3-[3-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]propanoyl]benzoic acid

Description: The molecule is an analogue of futalosine lacking the hypoxanthine moiety. It derives from a futalosine. It is a conjugate acid of a dehypoxanthine futalosinate.

SMILES: O=C(O)c1cccc(C(=O)CC[C@H]2OC(O)[C@H](O)[C@@H]2O)c1

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][=C][Ring2][Ring1][C]

InChI: InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: -0.6