Molecule ID: 132282521

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[(2S)-pyrrolidin-1-ium-2-carbonyl]oxyoxolan-2-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OC(=O)[C@@H]2CCCN2)[C@H]1O

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

InChI: InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/p-1/t7-,8+,10+,11+,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: -5.3