Molecule ID: 25245734

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

Description: The molecule is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has a role as a metabolite. It is an organic phosphonate, a L-aspartic acid derivative and a beta-amino acid. It derives from an adenosine.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)[C@@H](N)CC(=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][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/t6-,8+,11+,12+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 246.0 Ų
- LogP: -6.9