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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCCN4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCCN4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H26N6O2/c1-14-9-5-6-10-15(14)13-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)26-12-8-4-7-11-21-26/h5-6,9-10,21H,4,7-8,11-13H2,1-3H3