[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Base Information

• Chemical Name: [[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
• CAS No.: 31416-98-5
• Molecular Formula: C21H36 N7 O16 P3 S
• Molecular Weight: 767.541
• European Community (EC) Number: 201-619-0
• NSC Number: 20274
• DSSTox Substance ID: DTXSID00859136
• Wikipedia: Coenzyme A
• Wikidata: Q110078119
• Mol file: 31416-98-5.mol

Synonyms:[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate;31416-98-5;85-61-0;C21H36N7O16P3S;MFCD00065465;C21-H36-N7-O16-P3-S;85-61-0(anhydrous);SCHEMBL26753;DTXSID00859136;S00343a;4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acid;NSC20274;NSC-20274;SY225369;FT-0624024;FT-0629029;[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)

Chemical Property of [[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.96g/cm³
• XLogP3: -5.8
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 18
• Exact Mass: 767.11521025
• Heavy Atom Count: 48
• Complexity: 1270

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Other Biomolecules
• Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

Technology Process of [[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

There total 5 articles about [[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate 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:

isobutyryl-coenzyme A → coenzyme A (31416-98-5) + isobutyric Acid (79-31-2)

Guidance literature:

With carboxymethylproline synthase; In water; at 37 ℃; Reagent/catalyst; Mechanism; Enzymatic reaction;

DOI:10.1002/anie.200803906

Reference yield:

S-acetoacetylcoenzyme A → 2-acetoacetic acid (541-50-4) + coenzyme A (85-61-0,31416-98-5)

Guidance literature:

With sodium hydroxide; at 25 ℃; Rate constant; ionic strength 0.1M;

DOI:10.1039/P29800001037

Reference yield:

acetyl-coenzyme A → coenzyme A (31416-98-5) + acetic acid (64-19-7,77671-22-8)

Guidance literature:

With carboxymethylproline synthase; In water; at 37 ℃; Reagent/catalyst; Mechanism; Enzymatic reaction;

DOI:10.1002/anie.200803906

upstream raw materials:

S-benzyl-L-cysteine

Downstream raw materials:

tigloyl-CoA

cis-2-octenoyl-CoA

trans-2-octenoyl-CoA

Refernces

• 1、 Batchelar, Edward T.,Hamed, Refaat B.,Ducho, Christian,Claridge, Timothy D. W.,Edelmann, Mariola J.,Kessler, Benedikt,Schofield, Christopher J.. "Thioester hydrolysis and C-C bond formation by carboxymethylproline synthase from the crotonase superfamily". supporting information; scheme or table. p. 9322 - 9325. Retrieved 2009/05/15.