Molecule ID: 137045446

IUPAC Name: 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one

Description: The molecule is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is a conjugate base of a 3',5'-cyclic IMP.

SMILES: O=P1(O)OC[C@H]2O[C@@H](n3cnc4c([O-])ncnc43)[C@H](O)[C@@H]2O1

SELFIES: [O][=P][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][Ring2][Ring1][Branch1]

InChI: InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: -2.9