Molecule ID: 44755017

IUPAC Name: (4aR,6R,7R,7aS)-6-[6-amino-2-(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 secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.

SMILES: NCCCCCCN=c1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(N)[nH]1

SELFIES: [N][C][C][C][C][C][C][N][=C][N][=C][C][Branch2][Ring1][#Branch2][N][=C][N][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][Branch1][C][N][NH1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-21-13(18)10-14(22-16)23(8-20-10)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,25,26)(H3,18,19,21,22)/t9-,11-,12-,15-/m1/s1

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