8-bromanyl-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione Openeye Name: 8-bromo-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione CAS Name: 8-bromo-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione IUPAC Name: 8-bromo-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione Traditional Name: 8-bromo-1,3-dimethyl-9-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]xanthine Formula: C16H12BrN7O5 MolecularWeight: 462.21438

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=NC(=NO3)C4=CC=C(C=C4)[N+](=O)[O-])Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=NC(=NO3)C4=CC=C(C=C4)[N+](=O)[O-])Br

InChI

InChI=1S/C16H12BrN7O5/c1-21-13-11(14(25)22(2)16(21)26)19-15(17)23(13)7-10-18-12(20-29-10)8-3-5-9(6-4-8)24(27)28/h3-6H,7H2,1-2H3