2-[[2-(4-methanoylpiperazin-1-yl)-5-nitro-6-(4-oxidanidylthiomorpholin-4-ium-4-yl)pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 2-[[2-(4-methanoylpiperazin-1-yl)-5-nitro-6-(4-oxidanidylthiomorpholin-4-ium-4-yl)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 2-[[2-(4-formylpiperazin-1-yl)-5-nitro-6-(4-oxidothiomorpholin-4-ium-4-yl)pyrimidin-4-yl]amino]benzoic acid CAS Name: 2-[[2-(4-formyl-1-piperazinyl)-5-nitro-6-(4-oxido-4-thiomorpholin-4-iumyl)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 2-[[2-(4-formylpiperazin-1-yl)-5-nitro-6-(4-oxidothiomorpholin-4-ium-4-yl)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 2-[[2-(4-formylpiperazino)-5-nitro-6-(4-oxidothiomorpholin-4-ium-4-yl)pyrimidin-4-yl]amino]benzoic acid Formula: C20H23N7O6S MolecularWeight: 489.50492

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C=O)C2=NC(=C(C(=N2)[N+]3(CCSCC3)[O-])[N+](=O)[O-])NC4=CC=CC=C4C(=O)O

Isomeric SMILES

C1CN(CCN1C=O)C2=NC(=C(C(=N2)[N+]3(CCSCC3)[O-])[N+](=O)[O-])NC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C20H23N7O6S/c28-13-24-5-7-25(8-6-24)20-22-17(21-15-4-2-1-3-14(15)19(29)30)16(26(31)32)18(23-20)27(33)9-11-34-12-10-27/h1-4,13H,5-12H2,(H,29,30)(H,21,22,23)