6-[(4-nitrophenyl)methylsulfanyl]-9-[[4-(trifluoromethyloxy)phenyl]methyl]purine

Systemtic Name: 6-[(4-nitrophenyl)methylsulfanyl]-9-[[4-(trifluoromethyloxy)phenyl]methyl]purine Openeye Name: 6-[(4-nitrophenyl)methylsulfanyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]purine CAS Name: 6-[(4-nitrophenyl)methylthio]-9-[[4-(trifluoromethoxy)phenyl]methyl]purine IUPAC Name: 6-[(4-nitrophenyl)methylsulfanyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]purine Traditional Name: 6-[(4-nitrobenzyl)thio]-9-[4-(trifluoromethoxy)benzyl]purine Formula: C20H14F3N5O3S MolecularWeight: 461.41707

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=NC3=C2N=CN=C3SCC4=CC=C(C=C4)[N+](=O)[O-])OC(F)(F)F

Isomeric SMILES

C1=CC(=CC=C1CN2C=NC3=C2N=CN=C3SCC4=CC=C(C=C4)[N+](=O)[O-])OC(F)(F)F

InChI

InChI=1S/C20H14F3N5O3S/c21-20(22,23)31-16-7-3-13(4-8-16)9-27-12-26-17-18(27)24-11-25-19(17)32-10-14-1-5-15(6-2-14)28(29)30/h1-8,11-12H,9-10H2