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

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

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C19H21N5O4/c1-2-3-9-24-12-21-17-16(18(24)26)20-11-23(17)10-8-15(25)22-14-6-4-13(5-7-14)19(27)28/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,25)(H,27,28)