Molecule ID: 118797930

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

Description: The molecule is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-histidine 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)Cc2cnc[nH]2)[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][Branch2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29)/t8-,9+,11+,12+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -6.0