7-hexyl-3-methyl-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name: 7-hexyl-3-methyl-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 7-hexyl-3-methyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 7-hexyl-3-methyl-8-(phenethylthio)purine-2,6-dione IUPAC Name: 7-hexyl-3-methyl-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-hexyl-3-methyl-8-(phenethylthio)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H26N4O2S/c1-3-4-5-9-13-24-16-17(23(2)19(26)22-18(16)25)21-20(24)27-14-12-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,22,25,26)