8-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1,3-dimethyl-purin-3-ium-2,6-dione

Systemtic Name: 8-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1,3-dimethyl-purin-3-ium-2,6-dione Openeye Name: 8-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1,3-dimethyl-purin-3-ium-2,6-dione CAS Name: 8-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione IUPAC Name: 8-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione Traditional Name: 8-[3-methoxy-4-(4-nitrobenzyl)oxy-phenyl]-1,3-dimethyl-purin-3-ium-2,6-quinone Formula: C21H18N5O6+ MolecularWeight: 436.39752

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])OC

Isomeric SMILES

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])OC

InChI

InChI=1S/C21H18N5O6/c1-24-19-17(20(27)25(2)21(24)28)22-18(23-19)13-6-9-15(16(10-13)31-3)32-11-12-4-7-14(8-5-12)26(29)30/h4-10H,11H2,1-3H3/q+1