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

Systemtic Name: 7-hexyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-hexyl-3-methyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 7-hexyl-3-methyl-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 7-hexyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-hexyl-3-methyl-8-[(4-methylbenzyl)thio]xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H26N4O2S/c1-4-5-6-7-12-24-16-17(23(3)19(26)22-18(16)25)21-20(24)27-13-15-10-8-14(2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,22,25,26)