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

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl quinoline-2-carboxylate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl quinoline-2-carboxylate Traditional Name: quinaldic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C21H21N5O4 MolecularWeight: 407.42254

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O4/c1-3-4-11-26-18-17(19(27)24-21(26)29)25(2)16(23-18)12-30-20(28)15-10-9-13-7-5-6-8-14(13)22-15/h5-10H,3-4,11-12H2,1-2H3,(H,24,27,29)