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

Systemtic Name: 8-(azepan-1-yl)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CCCCCC4)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CCCCCC4)N(C2=O)C

InChI

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