8-bromanyl-1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione Openeye Name: 8-bromo-7-[(4-hydroxy-3-nitro-phenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-bromo-7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-bromo-7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-bromo-7-(4-hydroxy-3-nitro-benzyl)-1,3-dimethyl-xanthine Formula: C14H12BrN5O5 MolecularWeight: 410.17958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC3=CC(=C(C=C3)O)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC3=CC(=C(C=C3)O)[N+](=O)[O-]

InChI

InChI=1S/C14H12BrN5O5/c1-17-11-10(12(22)18(2)14(17)23)19(13(15)16-11)6-7-3-4-9(21)8(5-7)20(24)25/h3-5,21H,6H2,1-2H3