Molecule ID: 118797935

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

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

SMILES: C[C@@H](O)[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][O][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/C14H21N6O9P/c1-5(21)7(15)14(23)29-10-6(2-27-30(24,25)26)28-13(9(10)22)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-22H,2,15H2,1H3,(H2,16,17,18)(H2,24,25,26)/t5-,6-,7+,9-,10-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 238.0 Ų
- LogP: -6.4