8-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione

Systemtic Name: 8-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione Openeye Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione CAS Name: 8-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-methyl-7-[3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazino]-3-methyl-7-[3-(phenylthio)propyl]xanthine Formula: C26H29ClN6O2S MolecularWeight: 525.06546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC4=C(N3CCCSC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC4=C(N3CCCSC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C26H29ClN6O2S/c1-18-9-10-19(27)17-21(18)31-12-14-32(15-13-31)25-28-23-22(24(34)29-26(35)30(23)2)33(25)11-6-16-36-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,29,34,35)