Cas no 5863-40-1 (Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester)

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester structure
5863-40-1 structure
Product Name:Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester
CAS No:5863-40-1
MF:C21H36N7O16P3
MW:735.469127655029
CID:372403
PubChem ID:165363
Update Time:2025-04-19

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Chemical and Physical Properties

Names and Identifiers

    • Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]ester
    • Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2
    • DESULFO COENZYME A
    • O5'-{2-[3-(2-ethylcarbamoyl-ethylcarbamoyl)-3-hydroxy-2,2-dimethyl-propoxy]-1,2-dihydroxy-diphosphoryl}-O3'-phosphono-adenosine
    • [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-{[3-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), 5'-mono(4-((3-(ethylamino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-3-oxobutyl) ester, (R)-
    • Coenzyme A, desulfo
    • Desulfo-coa
    • Desulfo-coenzyme A
    • Dethia-CoA
    • Desulfocoenzyme A
    • Desulfo-CoA
    • Coenzyme A, desulfo-
    • Adenosine, 3'-phosphate 5'-pyrophosphate, 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3- dimethylbutyramide (7CI)
    • Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4- dihydroxy-3,3-dimethylbutyramide (8CI)
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2- dimethyl-4-oxobutyl] ester, (R)-
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]
    • DB01829
    • Desulfo-coenzymA
    • 5863-40-1
    • 9-{5-O-[{[(4-{[3-(Ethylimino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
    • AT38363
    • ILWZMFJBPIYQKW-IBOSZNHHSA-N
    • DTXSID00974171
    • Desulfo-coenzym A
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester, (R)-
    • Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide (8CI)
    • Adenosine, 3'-phosphate 5'-pyrophosphate, 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide (7CI)
    • Coenzyme A, desulfo-
    • Desulfocoenzyme A
    • Dethia-CoA
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
    • NS00073010
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester
    • Inchi： 1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
    • InChI Key： ILWZMFJBPIYQKW-IBOSZNHHSA-N
    • SMILES： P(=O)(O)(O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@H](C(NCCC(NCC)=O)=O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

Computed Properties

  • Exact Mass: 735.143
  • Monoisotopic Mass: 735.143
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 47
  • Rotatable Bond Count: 17
  • Complexity: 1240
  • 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: _5.7
  • Topological Polar Surface Area: 347?2

Experimental Properties

  • Density: 1.92
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.713
  • PSA: 375.99000
  • LogP: -0.21220

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Security Information

  • WGK Germany：3
  • Storage Condition：?20°C

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Production Method

Production Method 1

Reaction Conditions
1.1R:R:S:H2O, rt → 55°C; 4 h, 55°C
Reference
One-Step Transformation of Coenzyme A into Analogues by Transamidation
By Sanichar, Randy and Vederas, John C., Organic Letters, 2017, 19(8), 1950-1953

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Raw materials

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Preparation Products

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester Related Literature

5863-40-1 (Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester) Related Products

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