2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-[(phenylmethyl)amino]-9H-purin-7-ium-7-yl]ethanoate

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-[(phenylmethyl)amino]-9H-purin-7-ium-7-yl]ethanoate Openeye Name: 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl]acetate CAS Name: 2-[1,3-dimethyl-2,6-dioxo-8-[(phenylmethyl)amino]-9H-purin-7-ium-7-yl]acetate IUPAC Name: 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl]acetate Traditional Name: 2-[8-(benzylamino)-2,6-diketo-1,3-dimethyl-9H-purin-7-ium-7-yl]acetate Formula: C16H17N5O4 MolecularWeight: 343.33728

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NCC3=CC=CC=C3)CC(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NCC3=CC=CC=C3)CC(=O)[O-]

InChI

InChI=1S/C16H17N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(9-11(22)23)15(18-13)17-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,17,18,22,23,24)