8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-7-hexadecyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-7-hexadecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-7-hexadecyl-3-methyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-7-hexadecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione Traditional Name: 7-cetyl-8-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-xanthine Formula: C29H42ClFN4O2S MolecularWeight: 565.185783

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C29H42ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35-25-26(34(2)28(37)33-27(25)36)32-29(35)38-21-22-23(30)18-17-19-24(22)31/h17-19H,3-16,20-21H2,1-2H3,(H,33,36,37)