Molecule ID: 56927842

IUPAC Name: 3-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanoyl]benzoate

Description: The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)[O-])c2)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 0.9