(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Base Information

• Chemical Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
• CAS No.: 163706-58-9
• Molecular Formula: C16H22F3N5O4S2
• Molecular Weight: 469.5021896
• European Community (EC) Number: 812-944-8
• UNII: 39WQB3ZG8Z
• Wikidata: Q76415833
• Mol file: 163706-58-9.mol

Synonyms:163706-58-9;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol;N6-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)adenosine;Cangrelor Intermediate;39WQB3ZG8Z;Cangrelor Metabolite (Cangrelor Impurity 3);AR-C69712XX;Adenosine, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-;(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol;UNII-39WQB3ZG8Z;SCHEMBL8780685;C16H22F3N5O4S2;MFCD15832982;Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]- (9CI);AKOS027338240;AM85617;GS-6396;AC-29293;CS-0078735;H10064;A856162;N-[2-(Methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]adenosine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolane-3,4-diol

Chemical Property of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Chemical Property:

• Appearance/Colour: Light yellow or yellow crystal powder
• Boiling Point: 747.5±70.0 °C(Predicted)
• PKA: 13.08±0.70(Predicted)
• PSA: 176.15000
• Density: 1.70±0.1 g/cm3(Predicted)
• LogP: 1.33020
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 469.10653103
• Heavy Atom Count: 30
• Complexity: 556

Purity/Quality:

99%, ^*data from raw suppliers

Cangrelor Intermediate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)C3C(C(C(O3)CO)O)O
• Isomeric SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
• Uses: N-?[2-?(Methylthio)?ethyl]?-?2-?[(3,?3,?3-?trifluoropropyl)?thio]?-adenosine is used for developing platelet P2T receptor antagonists, which have potential applications for antithrombotic therapy.

Technology Process of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

There total 40 articles about (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol 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: 95.0%

1,1,1-trifluoro-3-iodopropane (460-37-7,71215-70-8) + (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-mercapto-6-((2-(methylthio)ethyl)amino)-9Hpurin-9-yl)tetrahydrofuran-3,4-diol → 6-N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]adenosine (163706-58-9)

Guidance literature:

With sodium hydroxide; In methanol; water; at 0 - 20 ℃;

DOI:10.1080/00304948.2019.1677442

Reference yield: 90.0%

O,O,O-Triacetyl-6-N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)adenosine → 6-N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]adenosine (163706-58-9)

Guidance literature:

With methanol; sodium hydroxide; at 5 ℃; for 0.25h; Cooling;

Reference yield: 89.0%

C23H28F3N5O8S2 → 6-N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]adenosine (163706-58-9)

Guidance literature:

With water; sodium hydroxide; In methanol; for 1h; Reflux;

upstream raw materials:

(2R,3R,4R,5R)-2-(acetoxymethyl)-5-{6-{N-[2-(methylthio)ethyl]amide}-2-[(3,3,3-trifluoropropyl)thio]-9H-purin-9-yl}-5-(acetoxymethyl)-3,4-bis(acetoxy)tetrahydrofuran

2-Mercaptoadenosine

2-[(3,3,3-trifluoropropyl)thio]adenosine

(2R,3R,4R,5R)-2-{6-acetylamino-2-[(3,3,3-trifluoropropyl)thio]-9H-purin-9-yl}-5-(acetoxymethyl)-3,4-bis(acetoxy)tetrahydrofuran

Downstream raw materials:

cangrelor

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