2-[4-[9-ethyl-6-[(3-nitrophenyl)amino]purin-2-yl]piperazin-1-ium-1-yl]-1-phenyl-ethanone

Systemtic Name: 2-[4-[9-ethyl-6-[(3-nitrophenyl)amino]purin-2-yl]piperazin-1-ium-1-yl]-1-phenyl-ethanone Openeye Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazin-1-ium-1-yl]-1-phenyl-ethanone CAS Name: 2-[4-[9-ethyl-6-(3-nitroanilino)-2-purinyl]-1-piperazin-1-iumyl]-1-phenylethanone IUPAC Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazin-1-ium-1-yl]-1-phenylethanone Traditional Name: 2-[4-[9-ethyl-6-(3-nitroanilino)purin-2-yl]piperazin-1-ium-1-yl]-1-phenyl-ethanone Formula: C25H27N8O3+ MolecularWeight: 487.53368

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)[N+](=O)[O-])N4CC[NH+](CC4)CC(=O)C5=CC=CC=C5

Isomeric SMILES

CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)[N+](=O)[O-])N4CC[NH+](CC4)CC(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H26N8O3/c1-2-31-17-26-22-23(27-19-9-6-10-20(15-19)33(35)36)28-25(29-24(22)31)32-13-11-30(12-14-32)16-21(34)18-7-4-3-5-8-18/h3-10,15,17H,2,11-14,16H2,1H3,(H,27,28,29)/p+1