methyl 1-(6-methylsulfanyl-2-oxidanylidene-3-propyl-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylate

Systemtic Name: methyl 1-(6-methylsulfanyl-2-oxidanylidene-3-propyl-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylate Openeye Name: methyl 1-(6-methylsulfanyl-2-oxo-3-propyl-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylate CAS Name: 1-[6-(methylthio)-2-oxo-3-propyl-7H-purin-8-yl]-4-bicyclo[2.2.2]octanecarboxylic acid methyl ester IUPAC Name: methyl 1-(6-methylsulfanyl-2-oxo-3-propyl-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylate Traditional Name: 1-[2-keto-6-(methylthio)-3-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-4-carboxylic acid methyl ester Formula: C19H26N4O3S MolecularWeight: 390.49974

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=NC1=O)SC)NC(=N2)C34CCC(CC3)(CC4)C(=O)OC

Isomeric SMILES

CCCN1C2=C(C(=NC1=O)SC)NC(=N2)C34CCC(CC3)(CC4)C(=O)OC

InChI

InChI=1S/C19H26N4O3S/c1-4-11-23-13-12(14(27-3)22-17(23)25)20-15(21-13)18-5-8-19(9-6-18,10-7-18)16(24)26-2/h4-11H2,1-3H3,(H,20,21)