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

Systemtic Name: ethyl 4-[2-(2-butyl-6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoate Openeye Name: ethyl 4-[2-(2-butyl-6-oxo-3H-purin-9-yl)propanoylamino]benzoate CAS Name: 4-[[2-(2-butyl-6-oxo-3H-purin-9-yl)-1-oxopropyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(2-butyl-6-oxo-3H-purin-9-yl)propanoylamino]benzoate Traditional Name: 4-[2-(2-butyl-6-keto-3H-purin-9-yl)propanoylamino]benzoic acid ethyl ester Formula: C21H25N5O4 MolecularWeight: 411.4543

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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)OCC

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5O4/c1-4-6-7-16-24-18-17(20(28)25-16)22-12-26(18)13(3)19(27)23-15-10-8-14(9-11-15)21(29)30-5-2/h8-13H,4-7H2,1-3H3,(H,23,27)(H,24,25,28)