[(2R,3R,4R)-3-(Benzoyloxy)-4-fluoro-4-methyl-5-oxotetrahydrofuran-2-yl]methyl Benzoate - CAS 874638-80-9
Catalog: |
BB038464 |
Product Name: |
[(2R,3R,4R)-3-(Benzoyloxy)-4-fluoro-4-methyl-5-oxotetrahydrofuran-2-yl]methyl Benzoate |
CAS: |
874638-80-9 |
Synonyms: |
benzoic acid [(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxo-2-oxolanyl]methyl ester; D-erythro-Pentonic acid, 2-deoxy-2-fluoro-2-methyl-, γ-lactone, 3,5-dibenzoate, (2R)-; (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate |
IUPAC Name: | [(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl benzoate |
Description: | An impurity of Sofosbuvir. Sofosbuvir is a NS5B inhibtor used for the treatment of hepatitis C. It is only recommended with some combination of ribavirin, peginterferon-alfa, simeprevir, ledipasvir or daclatasvir. |
Molecular Weight: | 372.34 |
Molecular Formula: | C20H17FO6 |
Canonical SMILES: | CC1(C(C(OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F |
InChI: | InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1 |
InChI Key: | OUKYMZJNLWKCSO-JXXFODFXSA-N |
Purity: | ≥95% |
MDL: | MFCD17677380 |
LogP: | 2.72260 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2019201433-A1 | 2'-substituted-n6-substituted purine nucleotides for rna virus treatment | 20160907 |
US-2020222442-A1 | 2'-substituted-n6-substituted purine nucleotides for rna virus treatment | 20160907 |
US-10946033-B2 | 2′-substituted-N6-substituted purine nucleotides for RNA virus treatment | 20160907 |
EP-3497111-A2 | Substituted nucleosides, nucleotides and analogs thereof | 20160812 |
US-2019169221-A1 | Substituted nucleosides, nucleotides and analogs thereof | 20160812 |
PMID | Publication Date | Title | Journal |
20674371 | 20100901 | Novel nucleosides as potent influenza viral inhibitors | Bioorganic & medicinal chemistry |
Complexity: | 567 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 372.10091642 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 372.10091642 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 78.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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