2-[[4-azanyl-6-(azepan-1-yl)-5-nitro-pyrimidin-2-yl]amino]ethanoate

Systemtic Name: 2-[[4-azanyl-6-(azepan-1-yl)-5-nitro-pyrimidin-2-yl]amino]ethanoate Openeye Name: 2-[[4-amino-6-(azepan-1-yl)-5-nitro-pyrimidin-2-yl]amino]acetate CAS Name: 2-[[4-amino-6-(1-azepanyl)-5-nitro-2-pyrimidinyl]amino]acetate IUPAC Name: 2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]acetate Traditional Name: 2-[[4-amino-6-(azepan-1-yl)-5-nitro-pyrimidin-2-yl]amino]acetate Formula: C12H17N6O4- MolecularWeight: 309.30118

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=NC(=N2)NCC(=O)[O-])N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=NC(=N2)NCC(=O)[O-])N)[N+](=O)[O-]

InChI

InChI=1S/C12H18N6O4/c13-10-9(18(21)22)11(17-5-3-1-2-4-6-17)16-12(15-10)14-7-8(19)20/h1-7H2,(H,19,20)(H3,13,14,15,16)/p-1