Molecule ID: 71464565

IUPAC Name: (2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxycarbonylamino]-3-hydroxybutanoate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion.

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

SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][N][=C][Branch1][C][O-1][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][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -3.2