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

Systemtic Name: 8-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-[4-(5-chloro-2-methyl-phenyl)piperazino]-3-methyl-7-[2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C25H29ClN8O2S MolecularWeight: 541.06816

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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=NC=CC=N5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC4=C(N3CC(C)CSC5=NC=CC=N5)C(=O)NC(=O)N4C

InChI

InChI=1S/C25H29ClN8O2S/c1-16(15-37-23-27-7-4-8-28-23)14-34-20-21(31(3)25(36)30-22(20)35)29-24(34)33-11-9-32(10-12-33)19-13-18(26)6-5-17(19)2/h4-8,13,16H,9-12,14-15H2,1-3H3,(H,30,35,36)