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

Systemtic Name: 3-methyl-8-(3-methylazepan-1-yl)-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 3-methyl-8-(3-methylazepan-1-yl)-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-(3-methyl-1-azepanyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(3-methylazepan-1-yl)-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 3-methyl-8-(3-methylazepan-1-yl)-7-(2-methylbenzyl)xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN(C1)C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCCCN(C1)C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H27N5O2/c1-14-8-6-7-11-25(12-14)20-22-18-17(19(27)23-21(28)24(18)3)26(20)13-16-10-5-4-9-15(16)2/h4-5,9-10,14H,6-8,11-13H2,1-3H3,(H,23,27,28)