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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-8-(heptylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-heptylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-8-(heptylthio)-3-methyl-xanthine Formula: C20H25ClN4O2S MolecularWeight: 420.9561

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H25ClN4O2S/c1-3-4-5-6-7-12-28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)13-14-8-10-15(21)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,23,26,27)