CAS No.25526-93-6,3'-Deoxy-3'-fluorothymidine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25526-93-6
Name:	3'-Deoxy-3'-fluorothymidine
Article Data:	26

Formula:	C₁₀H₁₃FN₂O₄
Molecular Weight:	244.223
Synonyms:	1-(3'-Deoxy-3'-fluoro-b-D-pentofuranosyl)thymine;3'-Deoxy-3'-fluorothymidine;3'-Fluoro-3'-deoxythymidine;3'-Fluorodeoxythymidine;3'-Fluorothymidine;Alovudine;CL 184824;FLT;MIV 310;NSC 140025;thymidine, 3'-deoxy-3'-fluoro-;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;
Density:	1.44 g/cm³
Melting Point:	176-178 °C(lit.)
Appearance:	Colourless solid
Safety:	24/25
PSA:	84.32000
LogP:	-0.53710

Synthetic route

: 5'-O-(4,4'-dimethoxytrityl)-3'-deoxy-3'-fluorothymidine

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With hydrogenchloride In acetonitrile at 45℃; for 0.166667h;	97%
With hydrogenchloride In water; dimethyl sulfoxide at 175℃; for 0.0166667h;
With hydrogenchloride In acetonitrile

: 145688-92-2
1-(2,3-dideoxy-3-fluoro-β-D-erythro-pentofuranosyl)-4-methoxy-5-methyl-2(1H)-pyrimidinone

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With Dowex 50 In ethanol; water	93%

: 585540-19-8
1-(2-chloro-2,3-dideoxy-3-fluoro-β-D-ribofuranosyl)thymine

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With azobisisobutyronitrile; tri-n-butyl-tin hydride In 1,4-dioxane for 2h; Heating;	90%

: 152711-06-3
Benzoic acid (2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With ammonia In methanol for 18h; Ambient temperature;	85%

: 51247-07-5
5'-O-Acetyl-3'-desoxy-3'-fluor-thymidin

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With sodium methylate In methanol	85%

NaOMe powder: NaOMe powder

: 51247-07-5
5'-O-Acetyl-3'-desoxy-3'-fluor-thymidin

: 25526-93-6
alovudine

Conditions

Conditions	Yield
In methanol	85%

: 25442-42-6
5'-O-trityl-2,3'-anhydrothymidine

A: 135197-63-6
3'-Fluoro-5'-O-trityl-deoxythymidine

B: 25526-93-6
alovudine

Conditions

Conditions	Yield
With hydrogen fluoride; diethylaluminum fluoride In 1,2-dimethoxyethane; n-heptane at 65℃; for 4h;	A 65% B 44%

: 135197-63-6
3'-Fluoro-5'-O-trityl-deoxythymidine

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In methanol; chloroform at 40℃; for 0.333333h;	64%
With acetic acid at 90℃;
With acetic acid at 25℃; for 3h;	1.28 g

: 585540-13-2
Benzoic acid (2R,3R,4S)-4-chloro-3-fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester

A: 116209-63-3
1-(2,3-dideoxy-3-fluoro-α-D-erythro-pentofuranosyl)-thymine

B: 25526-93-6
alovudine

Conditions

Conditions	Yield
Stage #1: Benzoic acid (2R,3R,4S)-4-chloro-3-fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester With azobisisobutyronitrile; tri-n-butyl-tin hydride In 1,4-dioxane for 2h; Heating; Stage #2: With ammonia In methanol at 20℃; for 24h;	A 27% B 55%

: 129468-52-6, 129468-53-7
1-<2,3-Dideoxy-3-fluoro-5-O-(4-phenylbenzoyl)-α/β-D-erythro-pentofuranosy>-5-methyl-2,4(1H,3H)-pyrimidinedione

: 25526-93-6
alovudine

Conditions

Conditions	Yield
With ammonia In methanol for 24h; Ambient temperature;	50%

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Specification

The 3'-Deoxy-3'-fluorothymidine, with the CAS registry number 25526-93-6, has the IUPAC name of 1-[(2R,4S,
5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione. And the molecular formula of this chemical is C₁₀H₁₃FN₂O₄. It is a kind of colorless solid, and belongs to the following product categories: API; Bases & Related Reagents; Carbohydrates & Derivatives; Nucleotides; Nucleosides; Oligonucleotide Synthesis; Specialty Synthesis. What's more, it is used as an antiviral agent.

The physical properties of 3'-Deoxy-3'-fluorothymidine are as following: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.39; (8)ACD/KOC (pH 7.4): 12.21; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 55.03 cm³; (15)Molar Volume: 168.8 cm³; (16)Polarizability: 21.81×10^-24cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.44 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](F)C2)CO
(2)InChI: InChI=1/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
(3)InChIKey: UXCAQJAQSWSNPQ-XLPZGREQBJ