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

Systemtic Name: 1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione Openeye Name: 7-[(4-hydroxy-3-nitro-phenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(4-hydroxy-3-nitro-benzyl)-1,3-dimethyl-xanthine Formula: C14H13N5O5 MolecularWeight: 331.28352

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13N5O5/c1-16-12-11(13(21)17(2)14(16)22)18(7-15-12)6-8-3-4-10(20)9(5-8)19(23)24/h3-5,7,20H,6H2,1-2H3