[4-[(5-imidazol-1-yl-2,4-dinitro-phenyl)amino]butoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [4-[(5-imidazol-1-yl-2,4-dinitro-phenyl)amino]butoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [hydroxy-[4-(5-imidazol-1-yl-2,4-dinitro-anilino)butoxy]phosphoryl] phosphono hydrogen phosphate CAS Name: [hydroxy-[4-[5-(1-imidazolyl)-2,4-dinitroanilino]butoxy]phosphoryl] phosphono hydrogen phosphate IUPAC Name: [hydroxy-[4-(5-imidazol-1-yl-2,4-dinitroanilino)butoxy]phosphoryl] phosphono hydrogen phosphate Traditional Name: [hydroxy-[4-(5-imidazol-1-yl-2,4-dinitro-anilino)butoxy]phosphoryl] phosphono hydrogen phosphate Formula: C13H18N5O14P3 MolecularWeight: 561.228403

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C=N1)C2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

Isomeric SMILES

C1=CN(C=N1)C2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C13H18N5O14P3/c19-17(20)11-8-13(18(21)22)12(16-5-4-14-9-16)7-10(11)15-3-1-2-6-30-34(26,27)32-35(28,29)31-33(23,24)25/h4-5,7-9,15H,1-3,6H2,(H,26,27)(H,28,29)(H2,23,24,25)