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

Systemtic Name: [3-butyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl pyridine-4-carboxylate Openeye Name: (3-butyl-7-isopentyl-2,6-dioxo-purin-8-yl)methyl pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [3-butyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]methyl ester IUPAC Name: [3-butyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl pyridine-4-carboxylate Traditional Name: isonicotinic acid (3-butyl-7-isoamyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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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)CCC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O4/c1-4-5-11-26-18-17(19(27)24-21(26)29)25(12-8-14(2)3)16(23-18)13-30-20(28)15-6-9-22-10-7-15/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,24,27,29)