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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl pyridine-3-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl pyridine-3-carboxylate Traditional Name: nicotinic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O4/c1-3-5-9-23-15-14(16(24)21-18(23)26)22(4-2)13(20-15)11-27-17(25)12-7-6-8-19-10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,24,26)