7-hexyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-hexyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 7-hexyl-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-hexyl-3-methyl-xanthine Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H24N4O2S/c1-3-4-5-9-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,21,24,25)