1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12+,15-/m1/s1

2.1.3 InChI Key

LDICZLRLPNWOIS-ADGXKJENSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)F)N)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)OC(=O)C)OC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161109-77-9

2. 2-fluoro-9-beta-d-(2,3,5-tri-p-acetyl-arabinofranosyl)adenine

3. [(2r,3r,4s,5r)-3,4-diacetyloxy-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl Acetate

4. 2'-fluoro-9-beta-d-(2,3,5-tri-p-acetyl-arabinofranosyl)adenine

5. Dtxsid601158139

6. Zinc4990900

7. Mfcd11045043

8. Akos027323773

9. As-72771

10. Cs-0162369

11. C73064

12. 2-fluoro-9-(2,3,5-tri-o-acetyl-beta-d-arabinofuranosyl)-9h-purin-6-amine

13. 9h-purin-6-amine, 2-fluoro-9-(2,3,5-tri-o-acetyl-beta-d-arabinofuranosyl)-

14. (2r,3r,4s,5r)-2-(acetoxymethyl)-5-(6-amino-2-fluoro-9h-purin-9-yl)tetrahydrofuran-3,4-diyldiacetate

15. [(2r,3r,4s,5r)-3,4-bis(acetyloxy)-5-(6-amino-2-fluoro-9h-purin-9-yl)oxolan-2-yl]methyl Acetate

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈FN₅O₇
Molecular Weight	411.34 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	411.11902609 g/mol
Monoisotopic Mass	411.11902609 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	655
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 161109-77-9

CAS 161109-77-9

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