3-methyl-8-(3-methylbutylsulfanyl)-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione Openeye Name: 7-(2-hydroxy-3-phenoxy-propyl)-8-isopentylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylbutylthio)purine-2,6-dione IUPAC Name: 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Traditional Name: 7-(2-hydroxy-3-phenoxy-propyl)-8-(isoamylthio)-3-methyl-xanthine Formula: C20H26N4O4S MolecularWeight: 418.50984

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O4S/c1-13(2)9-10-29-20-21-17-16(18(26)22-19(27)23(17)3)24(20)11-14(25)12-28-15-7-5-4-6-8-15/h4-8,13-14,25H,9-12H2,1-3H3,(H,22,26,27)