8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-[(4-chlorophenyl)methylsulfanyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-[(4-chlorophenyl)methylthio]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(4-chlorophenyl)methylsulfanyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-[(4-chlorobenzyl)thio]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C23H23ClN4O4S MolecularWeight: 486.97112

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC4=CC=C(C=C4)Cl)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC4=CC=C(C=C4)Cl)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C23H23ClN4O4S/c1-14-5-3-4-6-18(14)32-12-17(29)11-28-19-20(27(2)22(31)26-21(19)30)25-23(28)33-13-15-7-9-16(24)10-8-15/h3-10,17,29H,11-13H2,1-2H3,(H,26,30,31)