Molecule ID: 102515308

IUPAC Name: (2-amino-3-hydroxy-4-methylbenzoyl) [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP.

SMILES: Cc1ccc(C(=O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(N)c1[O-]

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

InChI: InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/p-1/t9-,13-,14-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 241.0 Ų
- LogP: -1.5