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

Systemtic Name: 7-[3-(3-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione Openeye Name: 7-[3-(3-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 7-[3-(3-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[(phenylthio)methyl]purine-2,6-dione IUPAC Name: 7-[3-(3-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione Traditional Name: 7-[3-(3-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-[(phenylthio)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)CSC3=CC=CC=C3)CC(COC4=CC(=CC=C4)Br)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CC(COC4=CC(=CC=C4)Br)O

InChI

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