Molecule ID: 122706245

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-azaniumylpropanoyl] phosphate

Description: The molecule is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP.

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

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

InChI: InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 223.0 Ų
- LogP: -3.5