7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-8-[(3-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-8-[(3-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-8-[(3-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-8-[(3-chlorophenyl)methylthio]-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-8-[(3-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-8-[(3-chlorobenzyl)thio]-3-methyl-xanthine Formula: C22H20BrClN4O4S MolecularWeight: 551.8406

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20BrClN4O4S/c1-27-19-18(20(30)26-21(27)31)28(10-16(29)11-32-17-7-5-14(23)6-8-17)22(25-19)33-12-13-3-2-4-15(24)9-13/h2-9,16,29H,10-12H2,1H3,(H,26,30,31)