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

Systemtic Name: 3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione CAS Name: 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine Formula: C22H22N4O4S MolecularWeight: 438.49948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N4O4S/c1-25-19-18(20(28)24-21(25)29)26(12-16(27)13-30-17-10-6-3-7-11-17)22(23-19)31-14-15-8-4-2-5-9-15/h2-11,16,27H,12-14H2,1H3,(H,24,28,29)