Unii-D5E7OL4ixv

Base Information

• Chemical Name: Unii-D5E7OL4ixv
• CAS No.: 95058-85-8
• Molecular Formula: C9H11F2N3O4
• Molecular Weight: 263.201
• UNII: D5E7OL4IXV
• Nikkaji Number: J2.538.485G

Synonyms:UNII-D5E7OL4IXV;D5E7OL4IXV;Gemcitabine alpha-anomer;95058-85-8;Gemcitabine alpha-anomer [USP];2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl)-;4-Amino-1-(2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone;SCHEMBL6761683;SDUQYLNIPVEERB-QXRNQMCJSA-N;GEMCITABINE .ALPHA.-ANOMER;AMY38962;NCGC00507746-01;GEMCITABINE .ALPHA.-ANOMER [USP IMPURITY];1-(2,2-Difluoro-2-deoxy-alpha-D-ribofuranosyl)cytosine;2(1H)-PyriMidinone, 4-aMino- 1-(2-deoxy-2,2-difluoro-|A-D- erythro-pentofuranosyl)-;2(1H)-PYRIMIDINONE, 4-AMINO-1-(2-DEOXY-2,2-DIFLUORO-.ALPHA.-D-ERYTHRO-PENTOFURANOSYL)-;4-AMINO-1-(2-DEOXY-2,2-DIFLUORO-.ALPHA.-D-ERYTHRO-PENTOFURANOSYL)-2(1H)-PYRIMIDINONE

Chemical Property of Unii-D5E7OL4ixv

Chemical Property:

• XLogP3: -1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 263.07176216
• Heavy Atom Count: 18
• Complexity: 426

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
• Isomeric SMILES: C1=CN(C(=O)N=C1N)[C@@H]2C([C@@H]([C@H](O2)CO)O)(F)F

Technology Process of Unii-D5E7OL4ixv

There total 16 articles about Unii-D5E7OL4ixv 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: 36.0%

2'-deoxy-2',2'-difluoro-3',5'-di-O-(triisopropylsilyl)cytidine (1260238-57-0) → α-1-(2-oxo-4-amino-1,2-dihydropyrimidin-1-yl)-2-deoxy-2,2-difluororibose (95058-85-8,103882-85-5) + gemcitabine (95058-81-4,103882-85-5)

Guidance literature:

With tetramethylammonium fluoride; acetic acid; In N,N-dimethyl-formamide; at 20 ℃; stereoselective reaction;

DOI:10.1080/15257771003597758

Reference yield:

gemcitabine hydrochloride (122111-03-9) → Deoxydifluorouridine (114248-23-6) + α-1-(2-oxo-4-amino-1,2-dihydropyrimidin-1-yl)-2-deoxy-2,2-difluororibose (95058-85-8,103882-85-5) + 1-(2-deoxy-2,2-difluoro-α-D-erythropentofuranosyl)uracil

Guidance literature:

With sodium hydroxide; at 40 ℃; for 672h; Mechanism; further reagent, temperature, time;

DOI:10.1002/jps.2600830524

Reference yield:

1-[2'-deoxy-2',2'-difluoro-3',5'-bis(tert-butyldiphenylsilyloxy)-ribofuranosyl]-cytosine (952408-92-3) → α-1-(2-oxo-4-amino-1,2-dihydropyrimidin-1-yl)-2-deoxy-2,2-difluororibose (95058-85-8,103882-85-5) + gemcitabine (95058-81-4,103882-85-5)

Guidance literature:

With ammonium fluoride; In methanol; at 65 ℃; for 3h;

upstream raw materials:

gemcitabine hydrochloride

bis(trimethylsilyl)-N-acetylcytosine

3,5-bis-O-(tert-butyldimethylsilyl)-1-O-(methanesulfonyl)-2-deoxy-2,2-difluororibose

1-[2'-deoxy-2',2'-difluoro-3',5'-bis(tert-butyldiphenylsilyloxy)-ribofuranosyl]-cytosine

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