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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-7-heptadecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-7-heptadecyl-3-methyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-7-heptadecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-heptadecyl-3-methylpurine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-7-heptadecyl-3-methyl-xanthine Formula: C30H44ClFN4O2S MolecularWeight: 579.212363

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C30H44ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-26-27(35(2)29(38)34-28(26)37)33-30(36)39-22-23-24(31)19-18-20-25(23)32/h18-20H,3-17,21-22H2,1-2H3,(H,34,37,38)