8-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-1-[(4-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1-(4-chlorobenzyl)-3,7-dimethyl-xanthine Formula: C20H24ClN5O2 MolecularWeight: 401.88986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CCCCCC3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Cl)C

Isomeric SMILES

CN1C2=C(N=C1N3CCCCCC3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C20H24ClN5O2/c1-23-16-17(22-19(23)25-11-5-3-4-6-12-25)24(2)20(28)26(18(16)27)13-14-7-9-15(21)10-8-14/h7-10H,3-6,11-13H2,1-2H3