8-[N-(2-aminophenyl)-C-ethynyl-carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione

Systemtic Name: 8-[N-(2-aminophenyl)-C-ethynyl-carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione Openeye Name: 8-[N-(2-aminophenyl)-C-ethynyl-carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione CAS Name: 8-[1-(2-aminophenyl)iminoprop-2-ynyl]-1,3-dimethylpurin-3-ium-2,6-dione IUPAC Name: 8-[N-(2-aminophenyl)-C-ethynylcarbonimidoyl]-1,3-dimethylpurin-3-ium-2,6-dione Traditional Name: 8-[N-(2-aminophenyl)-C-ethynyl-carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-quinone Formula: C16H13N6O2+ MolecularWeight: 321.31342

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)C(=NC3=CC=CC=C3N)C#C

Isomeric SMILES

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)C(=NC3=CC=CC=C3N)C#C

InChI

InChI=1S/C16H12N6O2/c1-4-10(18-11-8-6-5-7-9(11)17)13-19-12-14(20-13)21(2)16(24)22(3)15(12)23/h1,5-8,17H,2-3H3/p+1