Molecule ID: 118797958

IUPAC Name: (3S)-3-amino-4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-4-oxobutanoic acid

Description: The molecule is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.

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

InChI: InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23H,1-2,15H2,(H,21,22)(H2,16,17,18)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: -6.6