ethyl 4-[3-(1-butyl-6-oxidanylidene-purin-9-yl)propanoylamino]benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)OCC

Isomeric SMILES

CCCCN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)OCC

InChI

InChI=1S/C21H25N5O4/c1-3-5-11-26-14-23-19-18(20(26)28)22-13-25(19)12-10-17(27)24-16-8-6-15(7-9-16)21(29)30-4-2/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,24,27)