8-[(3-bromophenyl)methylsulfanyl]-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione

Systemtic Name: 8-[(3-bromophenyl)methylsulfanyl]-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione Openeye Name: 8-[(3-bromophenyl)methylsulfanyl]-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione CAS Name: 8-[(3-bromophenyl)methylthio]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[(3-bromophenyl)methylsulfanyl]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-[(3-bromobenzyl)thio]-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine Formula: C22H21BrN4O4S MolecularWeight: 517.39554

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC(=CC=C3)Br)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC(=CC=C3)Br)CC(COC4=CC=CC=C4)O

InChI

InChI=1S/C22H21BrN4O4S/c1-26-19-18(20(29)25-21(26)30)27(11-16(28)12-31-17-8-3-2-4-9-17)22(24-19)32-13-14-6-5-7-15(23)10-14/h2-10,16,28H,11-13H2,1H3,(H,25,29,30)