4-[2-(6-oxidanylidene-2-phenyl-3H-purin-9-yl)propanoylamino]benzoic acid

Systemtic Name: 4-[2-(6-oxidanylidene-2-phenyl-3H-purin-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[2-(6-oxo-2-phenyl-3H-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[1-oxo-2-(6-oxo-2-phenyl-3H-purin-9-yl)propyl]amino]benzoic acid IUPAC Name: 4-[2-(6-oxo-2-phenyl-3H-purin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[2-(6-keto-2-phenyl-3H-purin-9-yl)propanoylamino]benzoic acid Formula: C21H17N5O4 MolecularWeight: 403.39078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)N2C=NC3=C2NC(=NC3=O)C4=CC=CC=C4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)N2C=NC3=C2NC(=NC3=O)C4=CC=CC=C4

InChI

InChI=1S/C21H17N5O4/c1-12(19(27)23-15-9-7-14(8-10-15)21(29)30)26-11-22-16-18(26)24-17(25-20(16)28)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,27)(H,29,30)(H,24,25,28)