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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-(4-methylbenzyl)xanthine Formula: C20H25N5O2 MolecularWeight: 367.4448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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