4-[3-[1-(2-dimethylaminoethyl)-6-oxidanylidene-purin-9-yl]propanoylamino]benzoic acid

Systemtic Name: 4-[3-[1-(2-dimethylaminoethyl)-6-oxidanylidene-purin-9-yl]propanoylamino]benzoic acid Openeye Name: 4-[3-[1-(2-dimethylaminoethyl)-6-oxo-purin-9-yl]propanoylamino]benzoic acid CAS Name: 4-[[3-[1-(2-dimethylaminoethyl)-6-oxo-9-purinyl]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-[1-(2-dimethylaminoethyl)-6-oxopurin-9-yl]propanoylamino]benzoic acid Traditional Name: 4-[3-[1-(2-dimethylaminoethyl)-6-keto-purin-9-yl]propanoylamino]benzoic acid Formula: C19H22N6O4 MolecularWeight: 398.41578

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CN(C)CCN1C=NC2=C(C1=O)N=CN2CCC(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H22N6O4/c1-23(2)9-10-25-12-21-17-16(18(25)27)20-11-24(17)8-7-15(26)22-14-5-3-13(4-6-14)19(28)29/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)(H,28,29)