1-[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]ethyl 5-bromanylpyridine-3-carboxylate

Systemtic Name: 1-[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]ethyl 5-bromanylpyridine-3-carboxylate Openeye Name: 1-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)ethyl 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-3-pyridinecarboxylic acid 1-(1,3,7-trimethyl-2,6-dioxo-8-purinyl)ethyl ester IUPAC Name: 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid 1-(2,6-diketo-1,3,7-trimethyl-purin-8-yl)ethyl ester Formula: C16H16BrN5O4 MolecularWeight: 422.23334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)OC(=O)C3=CC(=CN=C3)Br

Isomeric SMILES

CC(C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)OC(=O)C3=CC(=CN=C3)Br

InChI

InChI=1S/C16H16BrN5O4/c1-8(26-15(24)9-5-10(17)7-18-6-9)12-19-13-11(20(12)2)14(23)22(4)16(25)21(13)3/h5-8H,1-4H3