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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(m-tolylmethyl)-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(phenacylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-methylbenzyl)-8-(phenacylthio)xanthine Formula: C23H22N4O3S MolecularWeight: 434.51078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H22N4O3S/c1-15-8-7-9-16(12-15)13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)31-14-18(28)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3