2-(2-cyanoethylamino)-3-nitro-6-pyrimidin-4-yl-piperazine-1-carboxylic acid

Systemtic Name: 2-(2-cyanoethylamino)-3-nitro-6-pyrimidin-4-yl-piperazine-1-carboxylic acid Openeye Name: 2-(2-cyanoethylamino)-3-nitro-6-pyrimidin-4-yl-piperazine-1-carboxylic acid CAS Name: 2-(2-cyanoethylamino)-3-nitro-6-(4-pyrimidinyl)-1-piperazinecarboxylic acid IUPAC Name: 2-(2-cyanoethylamino)-3-nitro-6-pyrimidin-4-ylpiperazine-1-carboxylic acid Traditional Name: 2-(2-cyanoethylamino)-3-nitro-6-(4-pyrimidyl)piperazine-1-carboxylic acid Formula: C12H15N7O4 MolecularWeight: 321.292

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(C(C(N1)[N+](=O)[O-])NCCC#N)C(=O)O)C2=NC=NC=C2

Isomeric SMILES

C1C(N(C(C(N1)[N+](=O)[O-])NCCC#N)C(=O)O)C2=NC=NC=C2

InChI

InChI=1S/C12H15N7O4/c13-3-1-4-15-10-11(19(22)23)16-6-9(18(10)12(20)21)8-2-5-14-7-17-8/h2,5,7,9-11,15-16H,1,4,6H2,(H,20,21)