3-methyl-7-(2-methylpropyl)-8-phenacylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-(2-methylpropyl)-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 7-isobutyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-(2-methylpropyl)-8-(phenacylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-(2-methylpropyl)-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-isobutyl-3-methyl-8-(phenacylthio)xanthine Formula: C18H20N4O3S MolecularWeight: 372.4414

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H20N4O3S/c1-11(2)9-22-14-15(21(3)17(25)20-16(14)24)19-18(22)26-10-13(23)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,20,24,25)