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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H24ClN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-7-6-8-14(21)11-13)19(23-17)22-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,22,23)