4-[3-(1-methyl-6-oxidanylidene-purin-9-yl)propanoylamino]benzoic acid

Systemtic Name: 4-[3-(1-methyl-6-oxidanylidene-purin-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[3-(1-methyl-6-oxo-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[3-(1-methyl-6-oxo-9-purinyl)-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-(1-methyl-6-oxopurin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[3-(6-keto-1-methyl-purin-9-yl)propanoylamino]benzoic acid Formula: C16H15N5O4 MolecularWeight: 341.3214

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H15N5O4/c1-20-8-18-14-13(15(20)23)17-9-21(14)7-6-12(22)19-11-4-2-10(3-5-11)16(24)25/h2-5,8-9H,6-7H2,1H3,(H,19,22)(H,24,25)