Molecule ID: 16078938

IUPAC Name: (4aR,6R,7R,7aS)-6-[6-amino-8-(6-aminohexylamino)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-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.

SMILES: NCCCCCCN=c1[nH]c2c(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][N][=C][NH1][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/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -4.0