3-butyl-7-methyl-8-(4-methylsulfanylphenyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-(4-methylsulfanylphenyl)purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-(4-methylsulfanylphenyl)purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[4-(methylthio)phenyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-(4-methylsulfanylphenyl)purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[4-(methylthio)phenyl]xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)SC)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)SC)C

InChI

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