Molecule ID: 44755019

IUPAC Name: 9-[(4aR,6R,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-N-(6-aminohexyl)purine-6,8-diamine

Description: The molecule is the 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety.

SMILES: CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(=NCCCCCCN)[nH]c2c(N)ncnc21

SELFIES: [C][O][C@@H1][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Ring1][Branch2][O][C@H1][Ring1][O][N][C][=Branch1][=Branch2][=N][C][C][C][C][C][C][N][NH1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C]

InChI: InChI=1S/C17H28N7O6P/c1-27-13-12-10(8-28-31(25,26)30-12)29-16(13)24-15-11(14(19)21-9-22-15)23-17(24)20-7-5-3-2-4-6-18/h9-10,12-13,16H,2-8,18H2,1H3,(H,20,23)(H,25,26)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -3.5