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

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-(phenacylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-(phenacylthio)xanthine Formula: C19H22N4O3S MolecularWeight: 386.46798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H22N4O3S/c1-12(2)9-10-23-15-16(22(3)18(26)21-17(15)25)20-19(23)27-11-14(24)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,25,26)