Molecule ID: 136648279

IUPAC Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(6-aminohexylsulfanyl)-1H-purin-6-one

Description: The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.

SMILES: N=c1nc(O)c2nc(SCCCCCCN)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][C][N][=C][Branch1][=Branch2][S][C][C][C][C][C][C][N][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]

InChI: InChI=1S/C16H25N6O7PS/c17-5-3-1-2-4-6-31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)7-27-30(25,26)29-11/h8,10-11,14,23H,1-7,17H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 222.0 Ų
- LogP: -4.3