5'-Trifluoroacetamido-5'-deoxythymidine

Base Information

• Chemical Name: 5'-Trifluoroacetamido-5'-deoxythymidine
• CAS No.: 55812-00-5
• Molecular Formula: C12H14F3N3O5
• Molecular Weight: 337.25
• DSSTox Substance ID: DTXSID90551652
• Wikidata: Q82431427
• Mol file: 55812-00-5.mol

Synonyms:5'-TRIFLUOROACETAMIDO-5'-DEOXYTHYMIDINE;55812-00-5;2,2,2-Trifluoro-N-(((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl)acetamide;2,2,2-trifluoro-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide;SCHEMBL9663883;DTXSID90551652;OCENNXGUXKBJMJ-XLPZGREQSA-N;AMY30690;5'-trifluoroacetamide-5'-deoxy-thymidine;5'-Deoxy-5'-(2,2,2-trifluoroacetamido)thymidine

Chemical Property of 5'-Trifluoroacetamido-5'-deoxythymidine

Chemical Property:

• PSA: 113.42000
• LogP: -0.43720
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 337.08855504
• Heavy Atom Count: 23
• Complexity: 563

Purity/Quality:

97% ^*data from raw suppliers

2',5'-Dideoxy-5'-[(Trifluoroacetyl)Amino]-3,4-Dihydrothymidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=O)C(F)(F)F)O
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C(F)(F)F)O

Technology Process of 5'-Trifluoroacetamido-5'-deoxythymidine

There total 5 articles about 5'-Trifluoroacetamido-5'-deoxythymidine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

ethyl trifluoroacetate, (383-63-1) + 5'-amino-5'-deoxythymidine (25152-20-9) → 5'-trifluoroacetamide-5'-deoxy-thymidine (55812-00-5)

Guidance literature:

In methanol; at -78 ℃; for 1h; Inert atmosphere;

DOI:10.1039/c4cc07538b

Reference yield:

thymidine (50-89-5,28854-96-8,3545-96-8,50-88-4) → 5'-trifluoroacetamide-5'-deoxy-thymidine (55812-00-5)

Guidance literature:

Multi-step reaction with 4 steps

1: pyridine / 12 h / 0 - 20 °C

2: sodium azide / N,N-dimethyl-formamide / 12 h / 70 °C

3: hydrogen; palladium 10% on activated carbon / methanol / 5 h / 3102.97 Torr

4: methanol / 1 h / -78 °C / Inert atmosphere

With pyridine; sodium azide; palladium 10% on activated carbon; hydrogen; In methanol; N,N-dimethyl-formamide;

DOI:10.1039/c4cc07538b

Reference yield:

5'-O-(p-toluenesulfonyl)thymidine (7253-19-2) → 5'-trifluoroacetamide-5'-deoxy-thymidine (55812-00-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium azide / N,N-dimethyl-formamide / 12 h / 70 °C

2: hydrogen; palladium 10% on activated carbon / methanol / 5 h / 3102.97 Torr

3: methanol / 1 h / -78 °C / Inert atmosphere

With sodium azide; palladium 10% on activated carbon; hydrogen; In methanol; N,N-dimethyl-formamide;

DOI:10.1039/c4cc07538b

upstream raw materials:

thymidine

ethyl trifluoroacetate,

5'-amino-5'-deoxythymidine

5'-O-(p-toluenesulfonyl)thymidine

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