[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl pyridine-4-carboxylate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl pyridine-4-carboxylate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl pyridine-4-carboxylate Traditional Name: isonicotinic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C17H19N5O4 MolecularWeight: 357.36386

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19N5O4/c1-3-4-9-22-14-13(15(23)20-17(22)25)21(2)12(19-14)10-26-16(24)11-5-7-18-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,25)