3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-octyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-octyl-purine-2,6-dione Openeye Name: 3-methyl-7-octyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)methylthio]-7-octylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-octylpurine-2,6-dione Traditional Name: 3-methyl-8-[(4-methylbenzyl)thio]-7-octyl-xanthine Formula: C22H30N4O2S MolecularWeight: 414.5642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N4O2S/c1-4-5-6-7-8-9-14-26-18-19(25(3)21(28)24-20(18)27)23-22(26)29-15-17-12-10-16(2)11-13-17/h10-13H,4-9,14-15H2,1-3H3,(H,24,27,28)