Molecule ID: 25200539

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

Description: The molecule is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])Nc2ccccc2C(=O)[O-])[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][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: -0.5