CAS 134790-39-9

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Also known as: 134790-39-9, (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl benzoate, 2'-deoxy-3',5'-di-o-benzoyl-2',2'-difluorocytidine, Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate, [(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate, Schembl17841790

Molecular Formula

C₂₃H₁₉F₂N₃O₆

Molecular Weight

471.4 g/mol

InChI Key

ZPUUYUUQQGBHBU-HGHGUNKESA-N

1 2D Structure

CAS 134790-39-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1

2.1.3 InChI Key

ZPUUYUUQQGBHBU-HGHGUNKESA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)OC(=O)C4=CC=CC=C4

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)OC(=O)C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 134790-39-9

2. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl Benzoate

3. 2'-deoxy-3',5'-di-o-benzoyl-2',2'-difluorocytidine

4. Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate

5. [(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl Benzoate

6. Schembl17841790

7. Dtxsid801218985

8. 134790-40-2

9. Amy38980

10. Zinc21982275

11. Akos015900585

12. H11779

13. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-ylbenzoate

14. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-(benzoyloxymethyl)-4,4-difluorotetrahydrofuran-3-yl Benzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₉F₂N₃O₆
Molecular Weight	471.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	471.12419166 g/mol
Monoisotopic Mass	471.12419166 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	852
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1