Molecule ID: 118797957

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2,4-diamino-4-oxobutanoate

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

SMILES: N=C(O)C[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O

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

InChI: InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23H,1-2,15H2,(H2,16,22)(H2,17,18,19)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 261.0 Ų
- LogP: -7.3