Molecule ID: 91666335

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

Description: The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP 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, an adenyl ribonucleotide, a primary amino compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.

SMILES: NCCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O

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

InChI: InChI=1S/C16H25N6O6PS/c17-5-3-1-2-4-6-30-16-21-10-13(18)19-8-20-14(10)22(16)15-11(23)12-9(27-15)7-26-29(24,25)28-12/h8-9,11-12,15,23H,1-7,17H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: -3.5