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

Systemtic Name: 3-butyl-1-methyl-7-[2-oxidanyl-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 3-butyl-7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1-methyl-purine-2,6-dione CAS Name: 3-butyl-7-[2-hydroxy-3-[4-[3-(phenylthio)propyl]-1-piperazinyl]propyl]-1-methylpurine-2,6-dione IUPAC Name: 3-butyl-7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1-methylpurine-2,6-dione Traditional Name: 3-butyl-7-[2-hydroxy-3-[4-[3-(phenylthio)propyl]piperazino]propyl]-1-methyl-xanthine Formula: C26H38N6O3S MolecularWeight: 514.68332

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O

InChI

InChI=1S/C26H38N6O3S/c1-3-4-12-32-24-23(25(34)28(2)26(32)35)31(20-27-24)19-21(33)18-30-15-13-29(14-16-30)11-8-17-36-22-9-6-5-7-10-22/h5-7,9-10,20-21,33H,3-4,8,11-19H2,1-2H3