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Technology Process of Acelarin

Acelarin

Base Information
  • Chemical Name:Acelarin
  • CAS No.:840506-29-8
  • Molecular Formula:C25H27F2N4O8P
  • Molecular Weight:580.482
  • Hs Code.:
  • UNII:XCL1K2T28K
  • Nikkaji Number:J3.311.259I
  • Metabolomics Workbench ID:155259
  • ChEMBL ID:CHEMBL3126004
  • Mol file:840506-29-8.mol
Acelarin

Synonyms:NUC-1031

Suppliers and Price of Acelarin
Supply Marketing:
Business phase:
The product has achieved commercial mass production*data from LookChem market partment
Manufacturers and distributors:
  • Manufacture/Brand
  • Chemicals and raw materials
  • Packaging
  • price
  • DC Chemicals
  • Acelarin（NUC1031） >98%
  • 100 mg
  • $ 750.00
  • ChemScene
  • Acelarin 99.76%
  • 50mg
  • $ 630.00
  • ChemScene
  • Acelarin 99.76%
  • 100mg
  • $ 1050.00
  • ChemScene
  • Acelarin 99.76%
  • 10mg
  • $ 180.00
  • ChemScene
  • Acelarin 99.76%
  • 5mg
  • $ 110.00
  • ChemScene
  • Acelarin 99.76%
  • 25mg
  • $ 350.00
  • Cayman Chemical
  • NUC-1031
  • 10mg
  • $ 251.00
  • Cayman Chemical
  • NUC-1031
  • 1mg
  • $ 32.00
  • Cayman Chemical
  • NUC-1031
  • 5mg
  • $ 142.00
  • Biosynth Carbosynth
  • N-(2'-Deoxy-?2',?2'-?difluorocytidine 5'-P-?phenyl phosphate) L-?alanine? benzyl ester
  • 25 mg
  • $ 1500.00
Total 13 raw suppliers
Chemical Property of Acelarin
Chemical Property:
  • Boiling Point:708.4±70.0 °C(Predicted) 
  • PKA:11.46±0.70(Predicted) 
  • PSA：174.04000 
  • Density:1.51±0.1 g/cm3(Predicted) 
  • LogP:3.61640 
  • XLogP3:1.4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:11
  • Rotatable Bond Count:12
  • Exact Mass:580.15345715
  • Heavy Atom Count:40
  • Complexity:1020
Purity/Quality:

99%, *data from raw suppliers

Acelarin（NUC1031） >98% *data from reagent suppliers

Safty Information:
  • Pictogram(s):  
  • Hazard Codes: 
MSDS Files:

SDS file from LookChem

Useful:
  • Canonical SMILES:CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
  • Isomeric SMILES:C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
  • Recent ClinicalTrials:Comparing NUC-1031 Plus Cisplatin to Gemcitabine Plus Cisplatin in Patients With Advanced Biliary Tract Cancer
  • Recent EU Clinical Trials:A Phase III Open-Label, Multi-Centre, Randomised Study Comparing NUC-1031 plus Cisplatin to Gemcitabine plus Cisplatin in Patients with Previously Untreated Locally Advanced or Metastatic Biliary Tract Cancer
  • Uses Acelarin is a phosphoramidate transformation of the pancreatic and ovarian cancer chemotherapy Gemcitabine; and the first anti-cancer ProTide to enter the clinic.
Technology Process of Acelarin

There total 12 articles about Acelarin 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: 70.0%

benzyl ((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-((tert-butoxycarbonyl)oxy)-4,4-difluorotetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate

benzyl ((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-((tert-butoxycarbonyl)oxy)-4,4-difluorotetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
840506-29-8,1562406-27-2

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

Guidance literature:
With trifluoroacetic acid; In dichloromethane; at 0 ℃;
DOI:10.1021/jm401853a

Reference yield: 16.0%

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
840506-29-8,1562406-27-2

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

Guidance literature:

Reference yield:

C<sub>35</sub>H<sub>43</sub>F<sub>2</sub>N<sub>4</sub>O<sub>12</sub>P

C35H43F2N4O12P

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
840506-29-8,1562406-27-2

(2S)-benzyl 2-(((RS)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

Guidance literature:
With trifluoroacetic acid; In dichloromethane; at -2 - 10 ℃;
upstream raw materials:

O-phenyl phosphorodichloridate

phenyl(benzyloxy-L-alaninyl)phosphorochloridate

gemcitabine hydrochloride

(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl tert-butyl carbonate

Downstream raw materials:

benzyl ((S)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate

2’-deoxy-2’,2’-difluoro-D-cytidine-5’-O-[phenyl(benzyloxy-L-alaninyl)]-(R)-phosphate

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