Molecule ID: 12922960

IUPAC Name: (4aR,6R,7R,7aS)-6-[6-(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 exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. 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: NCCCCCCNc1ncnc2c1ncn2[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][=N][C][=N][C][=C][Ring1][=Branch1][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]

InChI: InChI=1S/C16H25N6O6P/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13-10(27-16)7-26-29(24,25)28-13/h8-10,12-13,16,23H,1-7,17H2,(H,24,25)(H,18,19,20)/t10-,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: -3.7