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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(m-tolylmethyl)-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(phenethylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-methylbenzyl)-8-(phenethylthio)xanthine Formula: C23H24N4O2S MolecularWeight: 420.52726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H24N4O2S/c1-16-8-7-11-18(14-16)15-27-19-20(25(2)23(29)26(3)21(19)28)24-22(27)30-13-12-17-9-5-4-6-10-17/h4-11,14H,12-13,15H2,1-3H3