Phosphoadenosine phosphosulfate

Base Information

• Chemical Name: Phosphoadenosine phosphosulfate
• CAS No.: 482-67-7
• Molecular Formula: C10H15 N5 O13 P2 S
• Molecular Weight: 507.268
• European Community (EC) Number: 694-699-5
• UNII: 5TH3ERG159
• DSSTox Substance ID: DTXSID40894869
• Nikkaji Number: J372.802A
• Wikipedia: 3%27-Phosphoadenosine-5%27-phosphosulfate,3'-Phosphoadenosine-5'-phosphosulfate
• Wikidata: Q229811
• Metabolomics Workbench ID: 37621
• Mol file: 482-67-7.mol

Synonyms:Adenosine 3' phosphate 5' Phosphosulfate;Adenosine-3'-phosphate-5'-Phosphosulfate;Phosphoadenosine Phosphosulfate;Phosphosulfate, Phosphoadenosine

Chemical Property of Phosphoadenosine phosphosulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 315.29000
• Density: 2.56g/cm³
• LogP: 0.71510
• XLogP3: -5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 506.98623072
• Heavy Atom Count: 31
• Complexity: 852

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N

Technology Process of Phosphoadenosine phosphosulfate

There total 4 articles about Phosphoadenosine phosphosulfate 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: 73.0%

ATP (56-65-5,896506-78-8) → adenosine 5'-diphosphate (58-64-0,905904-58-7) + PAPS (482-67-7)

Guidance literature:

With phospho(enol)pyruvate; potassium chloride; sodium sulfate; magnesium chloride; for 8h; Ambient temperature; tris-HCl buffer pH 8.0, ATP sulfurylase, APS kinase, pyruvate kinase, inorganic pyrophosphatase;

DOI:10.1021/ja00135a028

Reference yield:

adenosine 5'-triphosphate disodium salt → 5'-adenosine monophosphate (61-19-8,24937-83-5,67583-85-1) + adenosine 5'-diphosphate (58-64-0,905904-58-7) + PAPS (482-67-7)

Guidance literature:

With pyrophosphatase; adenosine 5'-phosphosulfate kinase; adenosine 5'-triphosphate sulfurylase; sodium sulfate; lithium chloride; magnesium chloride; at 30 ℃; for 6h; pH=8; aq. buffer; Enzymatic reaction;

DOI:10.1093/glycob/cwr001

Reference yield:

ATP (56-65-5,896506-78-8) → adenosine 5'-diphosphate (58-64-0,905904-58-7) + adenosine 5'-phosphosulfate (485-84-7) + PAPS (482-67-7)

Guidance literature:

upstream raw materials:

ATP

pyridine-SO₃ complex

Downstream raw materials:

3'-phosphoadenosine-5'-phosphate

C₁₂H₇Cl₃O₄S

C₁₂H₈Cl₂O₄S

C₁₂H₇Cl₃O₄S

Refernces

• 1、 Zhou, Xianxuan,Chandarajoti, Kasemsiri,Pham, Truong Quang,Liu, Renpeng,Liu, Jian. "Expression of heparan sulfate sulfotransferases in Kluyveromyces lactis and preparation of 3′-phosphoadenosine-5′-phosphosulfate". experimental part. p. 771 - 780. Retrieved 2012/02/14.