3-methyl-8-(4-methylphenyl)sulfanyl-7-octyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-octyl-purine-2,6-dione Openeye Name: 3-methyl-7-octyl-8-(p-tolylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-octylpurine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione Traditional Name: 3-methyl-7-octyl-8-(p-tolylthio)xanthine Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N4O2S/c1-4-5-6-7-8-9-14-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-12-10-15(2)11-13-16/h10-13H,4-9,14H2,1-3H3,(H,23,26,27)