3-methyl-7-[3-oxidanyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butyl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-oxidanyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butyl]purine-2,6-dione Openeye Name: 7-[3-hydroxy-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butyl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-hydroxy-4-[4-[3-(phenylthio)propyl]-1-piperazinyl]butyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[3-hydroxy-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butyl]-3-methylpurine-2,6-dione Traditional Name: 7-[3-hydroxy-4-[4-[3-(phenylthio)propyl]piperazino]butyl]-3-methyl-xanthine Formula: C23H32N6O3S MolecularWeight: 472.60358

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C=N2)CCC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C=N2)CCC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O

InChI

InChI=1S/C23H32N6O3S/c1-26-21-20(22(31)25-23(26)32)29(17-24-21)10-8-18(30)16-28-13-11-27(12-14-28)9-5-15-33-19-6-3-2-4-7-19/h2-4,6-7,17-18,30H,5,8-16H2,1H3,(H,25,31,32)