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

Systemtic Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C20H26N6O2 MolecularWeight: 382.45944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCNCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCNCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H26N6O2/c1-14-6-4-7-15(12-14)13-26-16-17(23(2)20(28)24(3)18(16)27)22-19(26)25-10-5-8-21-9-11-25/h4,6-7,12,21H,5,8-11,13H2,1-3H3