[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H31N3O3S/c1-13-18(14(2)24-21(23-13)29-3)4-5-20(27)28-12-19(26)25-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-17H,4-12H2,1-3H3,(H,25,26)