3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H22N6O4S MolecularWeight: 454.50218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

InChI

InChI=1S/C21H22N6O4S/c1-25-11-23-17-16(25)19(28)27(21(30)26(17)2)7-4-8-31-20(29)13-9-15(12-5-6-12)24-18(32-3)14(13)10-22/h9,11-12H,4-8H2,1-3H3