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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C20H25N5O2 MolecularWeight: 367.4448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H25N5O2/c1-14-8-7-9-15(12-14)13-25-16-17(23(2)20(27)22-18(16)26)21-19(25)24-10-5-3-4-6-11-24/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,22,26,27)