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

Systemtic Name: 4-[2-(2-butyl-6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[2-(2-butyl-6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[2-(2-butyl-6-oxo-3H-purin-9-yl)-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[2-(2-butyl-6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[2-(2-butyl-6-keto-3H-purin-9-yl)propanoylamino]benzoic acid Formula: C19H21N5O4 MolecularWeight: 383.40114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=O)C2=C(N1)N(C=N2)C(C)C(=O)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCC1=NC(=O)C2=C(N1)N(C=N2)C(C)C(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H21N5O4/c1-3-4-5-14-22-16-15(18(26)23-14)20-10-24(16)11(2)17(25)21-13-8-6-12(7-9-13)19(27)28/h6-11H,3-5H2,1-2H3,(H,21,25)(H,27,28)(H,22,23,26)