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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-7-octyl-xanthine Formula: C21H26ClFN4O2S MolecularWeight: 452.973143

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H26ClFN4O2S/c1-3-4-5-6-7-8-12-27-17-18(26(2)20(29)25-19(17)28)24-21(27)30-13-14-15(22)10-9-11-16(14)23/h9-11H,3-8,12-13H2,1-2H3,(H,25,28,29)