[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl quinoline-2-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl quinoline-2-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl quinoline-2-carboxylate Traditional Name: quinaldic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C22H23N5O4 MolecularWeight: 421.44912

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=NC4=CC=CC=C4C=C3)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=NC4=CC=CC=C4C=C3)CC

InChI

InChI=1S/C22H23N5O4/c1-3-5-12-27-19-18(20(28)25-22(27)30)26(4-2)17(24-19)13-31-21(29)16-11-10-14-8-6-7-9-15(14)23-16/h6-11H,3-5,12-13H2,1-2H3,(H,25,28,30)