[[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
Hs Code.:
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

[[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

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)

Suppliers and Price 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

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
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Total 2 raw suppliers

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:: 85.0-99.8% ^*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

: 31416-98-5
coenzyme A

: 79-31-2
isobutyric Acid

Guidance literature:: With carboxymethylproline synthase; In water; at 37 ℃; Reagent/catalyst; Mechanism; Enzymatic reaction;
DOI:10.1002/anie.200803906

Reference yield:

: S-acetoacetylcoenzyme A

: 541-50-4
2-acetoacetic acid

: 85-61-0,31416-98-5
coenzyme A

Guidance literature:: With sodium hydroxide; at 25 ℃; Rate constant; ionic strength 0.1M;
DOI:10.1039/P29800001037

Reference yield:

: acetyl-coenzyme A

: 31416-98-5
coenzyme A

: 64-19-7,77671-22-8
acetic acid

Guidance literature:: With carboxymethylproline synthase; In water; at 37 ℃; Reagent/catalyst; Mechanism; Enzymatic reaction;
DOI:10.1002/anie.200803906