5-[2-[3-[bis(azanyl)methylideneamino]phenoxy]-6-[[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoic acid

Systemtic Name: 5-[2-[3-[bis(azanyl)methylideneamino]phenoxy]-6-[[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoic acid Openeye Name: 2-cyano-5-[2-(3-guanidinophenoxy)-6-[[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-5-nitro-pyrimidin-4-yl]oxy-benzoic acid CAS Name: 2-cyano-5-[[2-[3-(diaminomethylideneamino)phenoxy]-6-[[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-nitro-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 2-cyano-5-[2-[3-(diaminomethylideneamino)phenoxy]-6-[[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 2-cyano-5-[2-(3-guanidinophenoxy)-6-[[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Formula: C25H20N10O8 MolecularWeight: 588.4885

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)C(=O)O)[N+](=O)[O-])NC(CC4=CN=CN4)C(=O)O)N=C(N)N

Isomeric SMILES

C1=CC(=CC(=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)C(=O)O)[N+](=O)[O-])NC(CC4=CN=CN4)C(=O)O)N=C(N)N

InChI

InChI=1S/C25H20N10O8/c26-9-12-4-5-16(8-17(12)22(36)37)42-21-19(35(40)41)20(32-18(23(38)39)7-14-10-29-11-30-14)33-25(34-21)43-15-3-1-2-13(6-15)31-24(27)28/h1-6,8,10-11,18H,7H2,(H,29,30)(H,36,37)(H,38,39)(H4,27,28,31)(H,32,33,34)