3-azanyl-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxidanylidene-isoquinoline-4-carboxylic acid

Systemtic Name: 3-azanyl-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxidanylidene-isoquinoline-4-carboxylic acid Openeye Name: 3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxo-isoquinoline-4-carboxylic acid CAS Name: 3-amino-2-(4,6-dimethoxy-2-pyrimidinyl)-7-nitro-1-oxo-4-isoquinolinecarboxylic acid IUPAC Name: 3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylic acid Traditional Name: 3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-1-keto-7-nitro-isoquinoline-4-carboxylic acid Formula: C16H13N5O7 MolecularWeight: 387.30372

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=NC(=N1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O)N)OC

Isomeric SMILES

COC1=CC(=NC(=N1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O)N)OC

InChI

InChI=1S/C16H13N5O7/c1-27-10-6-11(28-2)19-16(18-10)20-13(17)12(15(23)24)8-4-3-7(21(25)26)5-9(8)14(20)22/h3-6H,17H2,1-2H3,(H,23,24)