Molecule ID: 10476759

IUPAC Name: (4aR,6R,7R,7aS)-6-(6-amino-8-piperidin-1-ylpurin-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a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP.

SMILES: Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O

SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][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/C15H21N6O6P/c16-12-9-13(18-7-17-12)21(15(19-9)20-4-2-1-3-5-20)14-10(22)11-8(26-14)6-25-28(23,24)27-11/h7-8,10-11,14,22H,1-6H2,(H,23,24)(H2,16,17,18)/t8-,10-,11-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -1.3