Cas no 3633-59-8 (Coenzyme A, 3'-O-dephosphono-)

Coenzyme A, 3'-O-dephosphono-, is a modified derivative of Coenzyme A (CoA) lacking the 3'-phosphate group. This structural alteration makes it a valuable tool in biochemical and enzymatic studies, particularly for investigating the role of the 3'-phosphate moiety in CoA-dependent reactions. It serves as a substrate analog to probe enzyme specificity, kinetics, and mechanistic pathways in metabolic processes such as fatty acid synthesis, oxidation, and acetylation reactions. The compound is useful for elucidating the functional significance of CoA’s phosphate group in binding and catalysis. Its high purity and well-defined structure ensure reliability in research applications, aiding in the study of CoA-utilizing enzymes and metabolic networks.
Coenzyme A, 3'-O-dephosphono- structure
Coenzyme A, 3'-O-dephosphono- structure
Product Name:Coenzyme A, 3'-O-dephosphono-
CAS No:3633-59-8
MF:C21H35N7O13P2S
MW:687.554225206375
CID:309896
PubChem ID:444485
Update Time:2025-06-08

Coenzyme A, 3'-O-dephosphono- Chemical and Physical Properties

Names and Identifiers

    • Coenzyme A,3'-O-dephosphono-
    • 3′-Dephosphocoenzyme A
    • [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}am
    • [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-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)
    • Dephospho coa
    • Dephospho-coa
    • Dephosphocoenzyme A
    • Dephosphocoenzyme A
    • Dephospho-CoA
    • Adenosine 5'-(trihydrogen diphosphate), mono[3-hydroxy-4-[[3-[(2- mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
    • 3'-Dephosphocoenzyme A
    • 3'-Dephospho-CoA
    • 3'-O- Dephosphonocoenzyme A
    • Adenosine 5'-pyrophosphate, 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide (7CI)
    • Adenosine 5'-diphosphate, 4-ester with 2,4-dihydroxy-N-[2-(2-mercaptoethylcarbamoyl)ethyl]-3,3-dimethylbutyramide (6CI)
    • Adenosine 5'-(trihydrogen pyrophosphate), 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3- dimethylbutyramide (8CI)
    • Coenzyme A, 3'-O-dephosphono-
    • Adenosine 5'-(trihydrogen pyrophosphate), 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide (8CI)
    • Adenosine 5'-diphosphate, 4-ester with 2,4-dihydroxy-N-[2-(2-mercaptoethylcarbamoyl)ethyl]-3,3-dimethylbutyramide (6CI)
    • Adenosine 5'-pyrophosphate, 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide (7CI)
    • 3'-O-Dephosphonocoenzyme A
    • 3'-Dephospho-CoA
    • 3'-Dephosphocoenzyme A
    • Adenosine 5'-(trihydrogen diphosphate), mono[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
    • Inchi： 1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
    • InChI Key： KDTSHFARGAKYJN-IBOSZNHHSA-N
    • SMILES： SCCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O)O)=O)=O

Computed Properties

  • Exact Mass: 687.149
  • Monoisotopic Mass: 687.149
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 16
  • Complexity: 1100
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _4.7

Experimental Properties

  • Density: 1.85
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.727
  • PSA: 358.45000
  • LogP: -0.41930

Coenzyme A, 3'-O-dephosphono- Security Information

  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Storage Condition：?20°C

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Coenzyme A, 3'-O-dephosphono- Production Method

Production Method 1

Reaction Conditions
1.1R:1 h, rt, pH 7
2.1C:9026-48-6, C:9026-99-7, S:H2O, 2 h, 37°C, pH 8; overnight, 37°C
Reference
Efficient one-pot enzymatic synthesis of dephospho coenzyme A
By Sapkota, Krishna and Huang, Faqing, Bioorganic Chemistry, 2018, 76, 23-27

Coenzyme A, 3'-O-dephosphono- Raw materials

Coenzyme A, 3'-O-dephosphono- Preparation Products

Coenzyme A, 3'-O-dephosphono- Suppliers

NewCan Biotech Limited
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(CAS:3633-59-8)3'-DephosphocoenzymeA
Order Number:NC12338
Stock Status:
Quantity:10g
Purity:97%
Pricing Information Last Updated:Friday, 18 July 2025 16:06
Price ($):Price inquiry

Coenzyme A, 3'-O-dephosphono- Related Literature

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Additional information on Coenzyme A, 3'-O-dephosphono-

Comprehensive Overview of Coenzyme A, 3'-O-dephosphono- (CAS No. 3633-59-8): Structure, Functions, and Applications

Coenzyme A, 3'-O-dephosphono- (CAS No. 3633-59-8) is a structurally modified derivative of the essential metabolic cofactor Coenzyme A (CoA). This compound has garnered significant attention in biochemical research due to its unique properties and potential applications in enzymology, drug development, and metabolic engineering. Unlike native Coenzyme A, which features a 3'-phosphate group, the 3'-O-dephosphono variant lacks this moiety, resulting in altered reactivity and binding affinity for enzymes such as acetyl-CoA synthetase and fatty acid synthase.

The molecular structure of Coenzyme A, 3'-O-dephosphono- includes a pantetheine backbone linked to an adenosine diphosphate (ADP) unit, mirroring the core framework of CoA. This modification makes it a valuable tool for studying post-translational modifications and enzyme kinetics, particularly in pathways like the tricarboxylic acid (TCA) cycle and lipid biosynthesis. Researchers have leveraged its properties to investigate substrate specificity and develop enzyme inhibitors targeting metabolic disorders such as diabetes and obesity—topics frequently searched in biomedical databases and AI-driven literature analysis platforms.

In recent years, the demand for modified cofactors like Coenzyme A, 3'-O-dephosphono- has surged due to their role in synthetic biology and biocatalysis. For instance, its application in cell-free systems for high-value chemical production aligns with the growing interest in sustainable manufacturing—a hotspot in Google Scholar and patent filings. Additionally, its compatibility with CRISPR-based metabolic engineering has been explored to optimize microbial chassis for industrial-scale biofuel synthesis.

From a commercial perspective, CAS No. 3633-59-8 is supplied by specialized biochemical vendors as a high-purity reference standard, often requested for HPLC validation and mass spectrometry studies. Its stability under physiological pH conditions makes it suitable for in vitro assays, addressing common queries in research forums about cofactor analogs and assay optimization. Furthermore, its potential as a diagnostic marker for mitochondrial dysfunction has been hypothesized in PubMed-indexed studies, linking it to trending searches on precision medicine.

Emerging trends also highlight the compound's utility in nutraceutical research, particularly in studies examining gut microbiota and short-chain fatty acid metabolism—a topic with over 5,000 monthly searches on SEO-optimized health platforms. As the scientific community prioritizes green chemistry, Coenzyme A, 3'-O-dephosphono- exemplifies how tailored biomolecules can reduce reliance on petrochemical-derived reagents, resonating with ESG (Environmental, Social, and Governance) investment criteria.

In conclusion, Coenzyme A, 3'-O-dephosphono- (CAS No. 3633-59-8) bridges fundamental biochemistry and cutting-edge applications. Its versatility in drug discovery, industrial biotechnology, and diagnostic development ensures its relevance in an era dominated by multi-omics integration and AI-aided molecular design. For laboratories seeking innovative cofactors, this compound offers a compelling case study in structure-function innovation.

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NewCan Biotech Limited
(CAS:3633-59-8)3'-DephosphocoenzymeA
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Purity:97%
Quantity:10g
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