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

Systemtic Name: 7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-methylsulfanyl-purine-2,6-dione Openeye Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-methylsulfanyl-purine-2,6-dione CAS Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-(methylthio)purine-2,6-dione IUPAC Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-methylsulfanylpurine-2,6-dione Traditional Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-(methylthio)xanthine Formula: C16H17BrN4O4S MolecularWeight: 441.29958

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC)CC(COC3=CC=C(C=C3)Br)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC)CC(COC3=CC=C(C=C3)Br)O

InChI

InChI=1S/C16H17BrN4O4S/c1-20-13-12(14(23)19-15(20)24)21(16(18-13)26-2)7-10(22)8-25-11-5-3-9(17)4-6-11/h3-6,10,22H,7-8H2,1-2H3,(H,19,23,24)