CAS 143157-22-6

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Also known as: 143157-22-6, 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate, 1173824-58-2, 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate, D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate, [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate

Molecular Formula

C₁₉H₁₆F₂O₆

Molecular Weight

378.3 g/mol

InChI Key

PRZDMMRKPZAYHW-QOYAAKSSSA-N

1 2D Structure

CAS 143157-22-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C19H16F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15,18,24H,11H2/t14-,15-,18?/m1/s1

2.1.3 InChI Key

PRZDMMRKPZAYHW-QOYAAKSSSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)O)(F)F)OC(=O)C3=CC=CC=C3

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(O2)O)(F)F)OC(=O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 143157-22-6

2. 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate

3. 1173824-58-2

4. 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate

5. D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate

6. [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl Benzoate

7. 3,5-di-o-benzoyl-2,2-difluoro-2-deoxyribose

8. Schembl1030464

9. Amy38960

10. Akos005259594

11. Akos015911107

12. Bs-49631

13. Cs-0441822

14. C90219

15. 012d089

16. 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-di Benzoate

17. 2-deoxy-2,2-difluoro-d-erythropentofuranose 3,5-dibenzoate

18. 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate

19. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-hydroxytetrahydrofuran-2-yl)methylbenzoate

20. (2r,3r)-2-((benzoyloxy)methyl)-4,4-difluoro-5-hydroxyoxolan-3-yl Benzoate

21. (4r)-3,3-difluoro-4alpha-(benzoyloxy)-5beta-(benzoyloxymethyl)tetrahydrofuran-2-ol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆F₂O₆
Molecular Weight	378.3 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	378.09149455 g/mol
Monoisotopic Mass	378.09149455 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	528
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1