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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-7-dodecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-7-dodecyl-3-methyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-7-dodecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-7-lauryl-3-methyl-xanthine Formula: C25H34ClFN4O2S MolecularWeight: 509.079463

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H34ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-31-21-22(30(2)24(33)29-23(21)32)28-25(31)34-17-18-19(26)14-13-15-20(18)27/h13-15H,3-12,16-17H2,1-2H3,(H,29,32,33)