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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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