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

Systemtic Name: 3-[(2R)-butan-2-yl]-5-ethyl-6-oxidanylidene-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-ethyl-3-[(1R)-1-methylpropyl]-6-oxo-pyrimidin-4-olate CAS Name: 3-[(2R)-butan-2-yl]-5-ethyl-6-oxo-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-3-[(2R)-butan-2-yl]-5-ethyl-6-oxopyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-ethyl-6-keto-3-[(1R)-1-methylpropyl]pyrimidin-4-olate Formula: C17H21N2O2S- MolecularWeight: 317.42584

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N(C(=NC1=O)SCC2=CC=CC=C2)C(C)CC)[O-]

Isomeric SMILES

CCC1=C(N(C(=NC1=O)SCC2=CC=CC=C2)[C@H](C)CC)[O-]

InChI

InChI=1S/C17H22N2O2S/c1-4-12(3)19-16(21)14(5-2)15(20)18-17(19)22-11-13-9-7-6-8-10-13/h6-10,12,21H,4-5,11H2,1-3H3/p-1/t12-/m1/s1