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

Systemtic Name: 8-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazino]-3-methyl-7-[2-methyl-3-(phenylthio)propyl]xanthine Formula: C27H31ClN6O2S MolecularWeight: 539.09204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC4=C(N3CC(C)CSC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC4=C(N3CC(C)CSC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C27H31ClN6O2S/c1-18(17-37-21-7-5-4-6-8-21)16-34-23-24(31(3)27(36)30-25(23)35)29-26(34)33-13-11-32(12-14-33)22-15-20(28)10-9-19(22)2/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,30,35,36)