(3S)-5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

Base Information

• Chemical Name: (3S)-5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
• CAS No.: 1553-55-5
• Molecular Formula: C₂₇H₄₄N₇O₂₀P₃S
• Molecular Weight: 911.669
• European Community (EC) Number: 216-301-7
• Wikipedia: HMG-CoA
• Mol file: 1553-55-5.mol

Synonyms:3-hydroxy-3-methylglutaryl-CoA;3-hydroxy-3-methylglutaryl-coenzyme A;3-hydroxy-3-methylglutaryl-coenzyme A, (S)-isomer;3-hydroxy-3-methylglutaryl-coenzyme A, mono(3-oxobutanoate);coenzyme A, 3-hydroxy-3-methylglutaryl-;HMG-CoA;hydroxymethylglutaryl-CoA

Chemical Property of (3S)-5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 475.89000
• Density: 1.87g/cm³
• LogP: -0.35650
• XLogP3: -6.6
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 24
• Exact Mass: 911.15746899
• Heavy Atom Count: 58
• Complexity: 1610

Purity/Quality:

99% ^*data from raw suppliers

HMG-CoA ^*data from reagent suppliers

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)CC(C)(CC(=O)O)O)O
• Isomeric SMILES: C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
• Uses: HMG-CoA is an intermediate in the mevalonate pathway.

Technology Process of (3S)-5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

There total 8 articles about (3S)-5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic 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:

coenzyme A (85-61-0) → DL-3-hydroxy-3-methylglutaryl coenzyme A (1553-55-5,26926-09-0,35559-63-8)

Guidance literature:

Multi-step reaction with 2 steps

2: CO₂; ATP / enzymatische Bildung

With carbon dioxide; ATP;

Reference yield:

3-hydroxy-3-methylbutyryl-CoA (6711-29-1) → DL-3-hydroxy-3-methylglutaryl coenzyme A (1553-55-5,26926-09-0,35559-63-8)

Guidance literature:

With carbon dioxide; ATP; enzymatische Bildung;

Reference yield:

3-Hydroxy-3-methyl-thiobutyric acid S-phenyl ester (40316-14-1) → DL-3-hydroxy-3-methylglutaryl coenzyme A (1553-55-5,26926-09-0,35559-63-8)

Guidance literature:

Multi-step reaction with 2 steps

2: CO₂; ATP / enzymatische Bildung

With carbon dioxide; ATP;

upstream raw materials:

3-hydroxy-3-methylglutaric anhydride

coenzyme A

acetylcoenzyme A

acetoacetyl coenzyme A

Downstream raw materials:

S-(4-carboxy-3-methyl-but-2ξ-enoyl)-coenzyme-A

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