3-methyl-7-(3-methylbutyl)-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-(phenethylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-(phenethylthio)xanthine Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H24N4O2S/c1-13(2)9-11-23-15-16(22(3)18(25)21-17(15)24)20-19(23)26-12-10-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,24,25)