[3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-2-pyridin-3-ylcarbonyloxy-propyl] pyridine-3-carboxylate

Systemtic Name: [3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-2-pyridin-3-ylcarbonyloxy-propyl] pyridine-3-carboxylate Openeye Name: [3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [3-(1,3-dimethyl-2,6-dioxo-7-purinyl)-2-[oxo(3-pyridinyl)methoxy]propyl] ester IUPAC Name: [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate Traditional Name: nicotinic acid [3-(2,6-diketo-1,3-dimethyl-purin-7-yl)-2-nicotinoyloxy-propyl] ester Formula: C22H20N6O6 MolecularWeight: 464.4308

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4

InChI

InChI=1S/C22H20N6O6/c1-26-18-17(19(29)27(2)22(26)32)28(13-25-18)11-16(34-21(31)15-6-4-8-24-10-15)12-33-20(30)14-5-3-7-23-9-14/h3-10,13,16H,11-12H2,1-2H3