3-[(2S)-butan-2-yl]-5-ethyl-6-oxidanylidene-2-phenacylsulfanyl-pyrimidin-4-olate

Systemtic Name: 3-[(2S)-butan-2-yl]-5-ethyl-6-oxidanylidene-2-phenacylsulfanyl-pyrimidin-4-olate Openeye Name: 5-ethyl-3-[(1S)-1-methylpropyl]-6-oxo-2-phenacylsulfanyl-pyrimidin-4-olate CAS Name: 3-[(2S)-butan-2-yl]-5-ethyl-6-oxo-2-(phenacylthio)-4-pyrimidinolate IUPAC Name: 3-[(2S)-butan-2-yl]-5-ethyl-6-oxo-2-phenacylsulfanylpyrimidin-4-olate Traditional Name: 5-ethyl-6-keto-3-[(1S)-1-methylpropyl]-2-(phenacylthio)pyrimidin-4-olate Formula: C18H21N2O3S- MolecularWeight: 345.43594

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N(C(=NC1=O)SCC(=O)C2=CC=CC=C2)C(C)CC)[O-]

Isomeric SMILES

CCC1=C(N(C(=NC1=O)SCC(=O)C2=CC=CC=C2)[C@@H](C)CC)[O-]

InChI

InChI=1S/C18H22N2O3S/c1-4-12(3)20-17(23)14(5-2)16(22)19-18(20)24-11-15(21)13-9-7-6-8-10-13/h6-10,12,23H,4-5,11H2,1-3H3/p-1/t12-/m0/s1