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

Systemtic Name: 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methyl-purine-2,6-dione CAS Name: 8-[(4-chlorophenyl)methylthio]-7-hexadecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione Traditional Name: 7-cetyl-8-[(4-chlorobenzyl)thio]-3-methyl-xanthine Formula: C29H43ClN4O2S MolecularWeight: 547.19532

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C29H43ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-25-26(33(2)28(36)32-27(25)35)31-29(34)37-22-23-17-19-24(30)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H,32,35,36)