4-[3-(6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoic acid; potassium

Systemtic Name: 4-[3-(6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoic acid; potassium Openeye Name: 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid; potassium CAS Name: 4-[[1-oxo-3-(6-oxo-3H-purin-9-yl)propyl]amino]benzoic acid; potassium IUPAC Name: 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid; potassium Traditional Name: 4-[3-(6-keto-3H-purin-9-yl)propanoylamino]benzoic acid; potassium Formula: C15H13KN5O4 MolecularWeight: 366.39312

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O.[K]

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O.[K]

InChI

InChI=1S/C15H13N5O4.K/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;/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22);