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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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