Cas no 2871-66-1 (Coenzyme A, S-(3-hydroxybutanoate))

Coenzyme A, S-(3-hydroxybutanoate) structure
2871-66-1 structure
Product Name:Coenzyme A, S-(3-hydroxybutanoate)
CAS No:2871-66-1
MF:C25H42N7O18P3S
MW:853.623367786407
CID:264853
PubChem ID:644065
Update Time:2025-04-19

Coenzyme A, S-(3-hydroxybutanoate) Chemical and Physical Properties

Names and Identifiers

    • Coenzyme A,S-(3-hydroxybutanoate)
    • S-[2-[3-[[(2R)-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]ethy
    • 3-hydroxybutanoyl-coenzyme a
    • 3-hydroxybutyryl-CoA
    • 3-Hydroxybutyryl-coenzyme A
    • Coenzyme A,3-hydroxybutyryl
    • DL-3-hydroxybutyryl-CoA
    • S-[2-[3-[[(2R)-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]ethyl] 3-hydroxybutanethioate
    • β-Hydroxybutyryl coenzyme A
    • β-Hydroxybutyryl CoA
    • 3-Hydroxybutyryl-CoA
    • Coenzyme A, S-(3-hydroxybutyrate) (6CI,7CI,8CI)
    • Coenzyme A, S-(3-hydroxybutanoate)
    • beta-Hydroxybutyryl-coenzyme A
    • DTXSID90951355
    • QHHKKMYHDBRONY-RMNRSTNRSA-N
    • beta-hydroxybutyryl-CoA
    • PD059589
    • DB03612
    • S-(3-hydroxybutanoyl)-coenzyme A
    • LMFA07050212
    • CHEBI:37050
    • Q2815990
    • 3-Hydroxybutyryl CoA
    • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
    • S-(3-hydroxybutyryl)-coenzyme A
    • S-(3-hydroxybutyryl)-CoA
    • Coenzyme A, 3-hydroxybutyryl-
    • 2871-66-1
    • 3-hydroxybutanoyl-CoA
    • C25H42N7O18P3S
    • C25-H42-N7-O18-P3-S
    • C05116
    • SCHEMBL60564
    • 9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-bet
    • S-(3-hydroxybutanoyl)-CoA
    • β-Hydroxybutyryl CoA
    • β-Hydroxybutyryl coenzyme A
    • NS00124668
    • S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3S)-3-hydroxybutanethioate (non-preferred name)
    • Inchi： 1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1
    • InChI Key： QHHKKMYHDBRONY-RMNRSTNRSA-N
    • SMILES： S(C(CC(C)O)=O)CCNC(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)OP(=O)(O)O)O)=O)=O

Computed Properties

  • Exact Mass: 917.13200
  • Monoisotopic Mass: 853.15198968g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 23
  • Heavy Atom Count: 54
  • Rotatable Bond Count: 22
  • Complexity: 1450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -5.9
  • Topological Polar Surface Area: 409?2

Experimental Properties

  • PSA: 497.51000
  • LogP: -1.69980

Coenzyme A, S-(3-hydroxybutanoate) Production Method

Production Method 1

Reaction Conditions
1.1C:9074-19-5, S:H2O, 2 h, 37°C, pH 8; 5 min, reflux
Reference
Characterization of the enzymes encoded by the anthrose biosynthetic operon of Bacillus anthracis
By Dong, Shengli et al, Journal of Bacteriology, 2010, 192(19), 5053-5062

Production Method 2

Reaction Conditions
1.1R:MgCl2, C:9013-18-7, C:Cleland's reagent, C:34369-07-8, C:Ortho-Gynol, S:H2O, 2 h, 30°C, pH 8
1.2R:CHCl3
Reference
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41

Production Method 3

Reaction Conditions
1.1S:H2O, 10 min, 30°C, pH 8
Reference
Preparative synthesis of Poly[(R)-3-hydroxybutyrate] monomer for enzymatic cell-free polymerization
By Tomizawa, Satoshi et al, Polymer Journal (Tokyo, 2012, 44(9), 982-985

Production Method 4

Reaction Conditions
1.1C:9014-11-3, S:H2O, 30 min, 30°C, pH 8
1.2R:HCl, S:H2O, acidify
Reference
Thiolysis of poly(3-hydroxybutyrate) - A novel biochemical reaction
By Uchino, K. and Saito, T., Canadian Journal of Chemistry, 2008, 86(6), 516-519

Coenzyme A, S-(3-hydroxybutanoate) Raw materials

Coenzyme A, S-(3-hydroxybutanoate) Preparation Products

Coenzyme A, S-(3-hydroxybutanoate) Related Literature

2871-66-1 (Coenzyme A, S-(3-hydroxybutanoate)) Related Products

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