2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid

Base Information

• Chemical Name: 2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid
• CAS No.: 97226-61-4
• Molecular Formula: C32H44 N7 O20 P3 S
• Molecular Weight: 971.724
• DSSTox Substance ID: DTXSID70914049
• Mol file: 97226-61-4.mol

Synonyms:4-(2'-carboxyphenyl)-4-oxobutyryl-CoA ester;4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester;coenzyme A, 4-(2'-carboxyphenyl)-4-oxobutyrate-;CPO-CoA ester

Chemical Property of 2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 472.73000
• Density: 1.82g/cm³
• LogP: 1.38900
• XLogP3: -4.9
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 25
• Exact Mass: 971.15746899
• Heavy Atom Count: 63
• Complexity: 1780

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• 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)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O

Technology Process of 2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid

There total 2 articles about 2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid 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:

4-(2'-carboxyphenyl)-4-oxobutanoic acid (27415-09-4) + coenzyme A (900498-43-3) → spiro<(2-oxo-tetrahydrofuran)-5,3'-(1'-oxo-benzofuran)> (54103-04-7) + C32H44N7O20P3S (97226-61-4)

Guidance literature:

With extract from mycobacterium phlei; ATP; magnesium chloride; at 30 ℃; for 0.5h;

DOI:10.1016/0031-9422(91)85259-3

Reference yield:

4-(2'-carboxyphenyl)-4-oxobutanoic acid (27415-09-4) + coenzyme A (900498-43-3) → C32H44N7O20P3S (97226-61-4) + C32H44N7O20P3S (72471-59-1)

Guidance literature:

With 1,1'-carbonyldiimidazole; Multistep reaction;

DOI:10.1016/S0040-4039(00)98315-1

Reference yield: 60.0%

C32H44N7O20P3S (97226-61-4) → 1,4-dihydroxy-2-naphthoic acid (31519-22-9)

Guidance literature:

enzymatic conversion with naphthoate synthase;

DOI:10.1016/S0040-4039(00)98315-1

upstream raw materials:

4-(2'-carboxyphenyl)-4-oxobutanoic acid

coenzyme A

Downstream raw materials:

1,4-dihydroxy-2-naphthoic acid

4-(2'-carboxyphenyl)-4-oxobutanoic acid

4-(2-methoxycarbonyl-phenyl)-4-oxo-butyric acid methyl ester