1-ethyl-3,7-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 1-ethyl-3,7-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 1-ethyl-3,7-dimethyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 1-ethyl-3,7-dimethyl-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 1-ethyl-3,7-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 1-ethyl-3,7-dimethyl-8-[(4-methylbenzyl)thio]xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2C)SCC3=CC=C(C=C3)C)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2C)SCC3=CC=C(C=C3)C)N(C1=O)C

InChI

InChI=1S/C17H20N4O2S/c1-5-21-15(22)13-14(20(4)17(21)23)18-16(19(13)3)24-10-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3