Molecule ID: 135771859

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]-2-amino-8-bromo-1H-purin-6-one

Description: The molecule is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group.

SMILES: N=c1nc([O-])c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][C][Br][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: -2.4