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

Systemtic Name: 9-[(4-nitrophenyl)methyl]-6-[[4-(trifluoromethyloxy)phenyl]methylsulfanyl]purine Openeye Name: 9-[(4-nitrophenyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]purine CAS Name: 9-[(4-nitrophenyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methylthio]purine IUPAC Name: 9-[(4-nitrophenyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]purine Traditional Name: 9-(4-nitrobenzyl)-6-[[4-(trifluoromethoxy)benzyl]thio]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)OC(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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