Molecule ID: 135445696

IUPAC Name: sodium;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-(4-chlorophenyl)sulfanyl-1H-purin-6-one

Description: The molecule is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-).

SMILES: N=c1nc([O-])c2nc(Sc3ccc(Cl)cc3)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1.[Na+]

SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][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][=Branch2][NH1][Ring2][Ring1][=C].[Na+1]

InChI: InChI=1S/C16H15ClN5O7PS.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11;/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24);/q;+1/p-1/t8-,10-,11-,14-;/m1./s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: nan