4-O-Ethylthymidine

Base Information

• Chemical Name: 4-O-Ethylthymidine
• CAS No.: 59495-22-6
• Molecular Formula: C12H18 N2 O5
• Molecular Weight: 270.285
• DSSTox Substance ID: DTXSID20974895
• Nikkaji Number: J482.519E
• Wikidata: Q82959360
• Mol file: 59495-22-6.mol

Synonyms:O(4)-ethyl-2'-deoxythymidine;O(4)-ethyldeoxythymidine;O(4)-ethylthymidine

Chemical Property of 4-O-Ethylthymidine

Chemical Property:

• Vapor Pressure: 4.22E-10mmHg at 25°C
• Boiling Point: 452.8°C at 760 mmHg
• Flash Point: 227.6°C
• PSA: 93.81000
• Density: 1.44g/cm³
• LogP: -0.40890
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 270.12157168
• Heavy Atom Count: 19
• Complexity: 420

Purity/Quality:

97% ^*data from raw suppliers

O4-Ethylthymidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=NC(=O)N(C=C1C)C2CC(C(O2)CO)O
• Isomeric SMILES: CCOC1=NC(=O)N(C=C1C)[C@H]2C[C@@H]([C@H](O2)CO)O
• Uses: O4-Ethylthymidine is known to be highly mutagenic and persistent in mammalian tissues

Technology Process of 4-O-Ethylthymidine

There total 10 articles about 4-O-Ethylthymidine 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: 71.0%

ethanol (64-17-5) + 1-(3,5-Di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-(1,2,4-triazol-1-yl)-2(1H)-pyrimidinone (80991-41-9) → O4-ethyl-2'-deoxythymidine (59495-22-6)

Guidance literature:

With 1,8-diaza[5.4.0]undec-7-ene; In 1,4-dioxane; at 50 ℃; for 24h;

DOI:10.1002/recl.19921110207

Reference yield:

sodium ethanolate (141-52-6) + 1-(3,5-Di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-(1,2,4-triazol-1-yl)-2(1H)-pyrimidinone (80991-41-9) → sodium triazole (41253-21-8) + O4-ethyl-2'-deoxythymidine (59495-22-6)

Guidance literature:

DOI:10.1021/ja00267a042

Reference yield:

3’,5’-di-O-(t-butyldimethylsilyl)-O4-ethylthymidine → O4-ethyl-2'-deoxythymidine (59495-22-6)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃;

DOI:10.1093/nar/gkv941

upstream raw materials:

ethanol

1-(3,5-Di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-(1,2,4-triazol-1-yl)-2(1H)-pyrimidinone

sodium ethanolate

3',5'-diacetylthymidine

Downstream raw materials:

5'-O-(4,4'-dimethoxytrityl)-O⁴-ethylthymidine

3',5'-bis(O-pentafluorobenzyl)-O⁴-ethylthymidine

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