ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R,14E)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-14-en-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inne r salt, ion(3-) | C28H44N8O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R,14E)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-14-en-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inne r salt, ion(3-)

  • Molecular FormulaC28H44N8O17P3S
  • Average mass889.680 Da
  • Monoisotopic mass889.177429 Da
  • ChemSpider ID26332047

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R,14E)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-14-en-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inne r salt, ion(3-) [ACD/Index Name]
(E)-4-(trimethylammonio)but-2-enoyl-CoA trianion
(E)-4-(trimethylammonio)but-2-enoyl-CoA(3-)
crotonobetainyl-CoA
crotonobetainyl-CoA trianion
crotonobetainyl-CoA(3-)
crotonobetainyl-coenzyme A trianion
crotonobetainyl-coenzyme A(3-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. ChEBI CHEBI:60933

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -6.99
ACD/LogD (pH 5.5): -7.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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