8-azanyl-2-(2-methoxy-3,5-dinitro-phenyl)purin-6-one

Systemtic Name: 8-azanyl-2-(2-methoxy-3,5-dinitro-phenyl)purin-6-one Openeye Name: 8-amino-2-(2-methoxy-3,5-dinitro-phenyl)purin-6-one CAS Name: 8-amino-2-(2-methoxy-3,5-dinitrophenyl)-6-purinone IUPAC Name: 8-amino-2-(2-methoxy-3,5-dinitrophenyl)purin-6-one Traditional Name: 8-amino-2-(2-methoxy-3,5-dinitro-phenyl)purin-6-one Formula: C12H7N7O6 MolecularWeight: 345.22728

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1C2=NC(=O)C3=NC(=NC3=N2)N)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1C2=NC(=O)C3=NC(=NC3=N2)N)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H7N7O6/c1-25-8-5(2-4(18(21)22)3-6(8)19(23)24)9-15-10-7(11(20)16-9)14-12(13)17-10/h2-3H,1H3,(H2,13,15,16,17,20)