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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H27N5O2/c1-15-9-8-10-16(13-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)25-11-6-4-5-7-12-25/h8-10,13H,4-7,11-12,14H2,1-3H3