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

Systemtic Name: 1,3-dimethyl-7-[[4-(4-methylphenyl)carbonylphenyl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[[4-(4-methylbenzoyl)phenyl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[[4-[(4-methylphenyl)-oxomethyl]phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[[4-(4-methylbenzoyl)phenyl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-p-toluoylbenzyl)xanthine Formula: C22H20N4O3 MolecularWeight: 388.4192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C22H20N4O3/c1-14-4-8-16(9-5-14)19(27)17-10-6-15(7-11-17)12-26-13-23-20-18(26)21(28)25(3)22(29)24(20)2/h4-11,13H,12H2,1-3H3