6-(azepan-1-yl)-9-methyl-7-oxidanidyl-purin-7-ium-8-carboxylate

Systemtic Name: 6-(azepan-1-yl)-9-methyl-7-oxidanidyl-purin-7-ium-8-carboxylate Openeye Name: 6-(azepan-1-yl)-9-methyl-7-oxido-purin-7-ium-8-carboxylate CAS Name: 6-(1-azepanyl)-9-methyl-7-oxido-8-purin-7-iumcarboxylate IUPAC Name: 6-(azepan-1-yl)-9-methyl-7-oxidopurin-7-ium-8-carboxylate Traditional Name: 6-(azepan-1-yl)-9-methyl-7-oxido-purin-7-ium-8-carboxylate Formula: C13H16N5O3- MolecularWeight: 290.29784

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC=N2)N3CCCCCC3)[N+](=C1C(=O)[O-])[O-]

Isomeric SMILES

CN1C2=C(C(=NC=N2)N3CCCCCC3)[N+](=C1C(=O)[O-])[O-]

InChI

InChI=1S/C13H17N5O3/c1-16-10-9(18(21)12(16)13(19)20)11(15-8-14-10)17-6-4-2-3-5-7-17/h8H,2-7H2,1H3,(H,19,20)/p-1