3-methyl-7-[(3-methylphenyl)methyl]-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(phenethylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(phenethylthio)xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H22N4O2S/c1-15-7-6-10-17(13-15)14-26-18-19(25(2)21(28)24-20(18)27)23-22(26)29-12-11-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,24,27,28)