4-azanyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; (2E)-3-oxidanylidene-2-[oxidanyl-[[4-(trifluoromethyl)phenyl]amino]methylidene]butanenitrile

Systemtic Name: 4-azanyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; (2E)-3-oxidanylidene-2-[oxidanyl-[[4-(trifluoromethyl)phenyl]amino]methylidene]butanenitrile Openeye Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; (2E)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylene]-3-oxo-butanenitrile CAS Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone; (2E)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile IUPAC Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; (2E)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile Traditional Name: (E)-2-acetyl-3-hydroxy-3-[4-(trifluoromethyl)anilino]acrylonitrile; 4-amino-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl]pyrimidin-2-one Formula: C20H20F3N5O5S MolecularWeight: 499.46351

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)C#N.C1C(OC(S1)CO)N2C=CC(=NC2=O)N

Isomeric SMILES

CC(=O)/C(=C(\NC1=CC=C(C=C1)C(F)(F)F)/O)/C#N.C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N

InChI

InChI=1S/C12H9F3N2O2.C8H11N3O3S/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h2-5,17,19H,1H3;1-2,6-7,12H,3-4H2,(H2,9,10,13)/b11-10+;/t;6-,7+/m.0/s1