4-[3-(6-oxidanylidene-1,4-dihydropurin-9-ium-9-yl)propanoylamino]benzoic acid

Systemtic Name: 4-[3-(6-oxidanylidene-1,4-dihydropurin-9-ium-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[3-(6-oxo-1,4-dihydropurin-9-ium-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[1-oxo-3-(6-oxo-1,4-dihydropurin-9-ium-9-yl)propyl]amino]benzoic acid IUPAC Name: 4-[3-(6-oxo-1,4-dihydropurin-9-ium-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[3-(6-keto-1,4-dihydropurin-9-ium-9-yl)propanoylamino]benzoic acid Formula: C15H14N5O4+ MolecularWeight: 328.30276

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CC[N+]2=CN=C3C2N=CNC3=O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CC[N+]2=CN=C3C2N=CNC3=O

InChI

InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8,13H,5-6H2,(H2-,16,17,19,21,22,23,24)/p+1