methyl 4-[5-nitro-4-[2,4,6-tris(azanyl)-3-oxidanylidene-4H-pyrimidin-3-ium-5-yl]pentyl]benzoate

Systemtic Name: methyl 4-[5-nitro-4-[2,4,6-tris(azanyl)-3-oxidanylidene-4H-pyrimidin-3-ium-5-yl]pentyl]benzoate Openeye Name: methyl 4-[5-nitro-4-(2,4,6-triamino-3-oxo-4H-pyrimidin-3-ium-5-yl)pentyl]benzoate CAS Name: 4-[5-nitro-4-(2,4,6-triamino-3-oxo-4H-pyrimidin-3-ium-5-yl)pentyl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-nitro-4-(2,4,6-triamino-3-oxo-4H-pyrimidin-3-ium-5-yl)pentyl]benzoate Traditional Name: 4-[5-nitro-4-(2,4,6-triamino-3-keto-4H-pyrimidin-3-ium-5-yl)pentyl]benzoic acid methyl ester Formula: C17H23N6O5+ MolecularWeight: 391.40172

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(N=C([N+](=O)C2N)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(N=C([N+](=O)C2N)N)N

InChI

InChI=1S/C17H23N6O5/c1-28-16(24)11-7-5-10(6-8-11)3-2-4-12(9-22(25)26)13-14(18)21-17(20)23(27)15(13)19/h5-8,12,15H,2-4,9,18-19H2,1H3,(H2,20,21)/q+1