Molecule ID: 44223978

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

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

SMILES: 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: [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/C13H19N6O8P/c1-5(14)13(21)27-9-6(2-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,2,14H2,1H3,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 218.0 Ų
- LogP: -5.7