tert-Butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

• Catalog: OFC289042122
• CAS: 289042-12-2
• Category: Fluorinated Pyrimidines
• Synonyms: [methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
• Purity: 97%
• MDL Number: MFCD08458343

• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• InChI: InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1
• InChI Key: WIFPCEOJTKZGSA-UQECUQMJSA-N
• Isomeric SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

• Molecular Formula: C29H40FN3O6S
• Molecular Weight: 577.71
• Storage: Inert atmosphere, 2-8°C

• XLogP3-AA: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 577.26218534 g/mol
• Monoisotopic Mass: 577.26218534 g/mol
• Topological Polar Surface Area: 116Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 985