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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-octylsulfanyl-purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-octylsulfanyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(octylthio)purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-octylsulfanylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-3-methyl-8-(octylthio)xanthine Formula: C21H27ClN4O2S MolecularWeight: 434.98268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

InChI

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