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

Systemtic Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-[(4-chlorophenyl)methylthio]-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-[(4-chlorobenzyl)thio]-3-methyl-7-octyl-xanthine Formula: C21H27ClN4O2S MolecularWeight: 434.98268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H27ClN4O2S/c1-3-4-5-6-7-8-13-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-14-15-9-11-16(22)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H,24,27,28)