[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate CAS Name: 2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate Traditional Name: 2-[(4,6-dimethylpyrimidin-2-yl)thio]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C20H27N3O3S MolecularWeight: 389.51168

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O3S/c1-12-3-13(2)22-19(21-12)27-11-18(25)26-10-17(24)23-20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-11H2,1-2H3,(H,23,24)