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

Systemtic Name: methyl 3-[4-(6-methylsulfanyl-2-oxidanylidene-3-propyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoate Openeye Name: methyl 3-[4-(6-methylsulfanyl-2-oxo-3-propyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoate CAS Name: 3-[4-[6-(methylthio)-2-oxo-3-propyl-7H-purin-8-yl]-1-bicyclo[2.2.2]octanyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(6-methylsulfanyl-2-oxo-3-propyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoate Traditional Name: 3-[4-[2-keto-6-(methylthio)-3-propyl-7H-purin-8-yl]-1-bicyclo[2.2.2]octanyl]propionic acid methyl ester Formula: C21H30N4O3S MolecularWeight: 418.5529

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N4O3S/c1-4-13-25-16-15(17(29-3)24-19(25)27)22-18(23-16)21-10-7-20(8-11-21,9-12-21)6-5-14(26)28-2/h4-13H2,1-3H3,(H,22,23)