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

Systemtic Name: 8-decylsulfanyl-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione Openeye Name: 8-decylsulfanyl-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione CAS Name: 8-(decylthio)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione IUPAC Name: 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-(decylthio)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine Formula: C25H36N4O4S MolecularWeight: 488.64274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C25H36N4O4S/c1-3-4-5-6-7-8-9-13-16-34-25-26-22-21(23(31)27-24(32)28(22)2)29(25)17-19(30)18-33-20-14-11-10-12-15-20/h10-12,14-15,19,30H,3-9,13,16-18H2,1-2H3,(H,27,31,32)