1-methyl-3-(2-methylpropyl)-7-[2-oxidanyl-3-[4-(2-oxidanyl-3-phenylsulfanyl-propyl)piperazin-1-yl]propyl]purine-2,6-dione

Systemtic Name: 1-methyl-3-(2-methylpropyl)-7-[2-oxidanyl-3-[4-(2-oxidanyl-3-phenylsulfanyl-propyl)piperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-[4-(2-hydroxy-3-phenylsulfanyl-propyl)piperazin-1-yl]propyl]-3-isobutyl-1-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-[4-[2-hydroxy-3-(phenylthio)propyl]-1-piperazinyl]propyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-[4-(2-hydroxy-3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione Traditional Name: 7-[2-hydroxy-3-[4-[2-hydroxy-3-(phenylthio)propyl]piperazino]propyl]-3-isobutyl-1-methyl-xanthine Formula: C26H38N6O4S MolecularWeight: 530.68272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC(CSC4=CC=CC=C4)O)O

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC(CSC4=CC=CC=C4)O)O

InChI

InChI=1S/C26H38N6O4S/c1-19(2)13-32-24-23(25(35)28(3)26(32)36)31(18-27-24)16-20(33)14-29-9-11-30(12-10-29)15-21(34)17-37-22-7-5-4-6-8-22/h4-8,18-21,33-34H,9-17H2,1-3H3