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Search term: MBCVYCOKMMMWLX-YYMFEJJQSA-J (Found by InChIKey (full match))

ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-tetradec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate | C35H56N7O17P3S

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-tetradec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate

  • Molecular FormulaC35H56N7O17P3S
  • Average mass971.844 Da
  • Monoisotopic mass971.268799 Da
  • ChemSpider ID26332222
  • 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)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-tetradecen-1-yl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
trans-2-tetradecenoyl-coenzyme A tetraanion
trans-tetradec-2-enoyl-CoA tetraanion
trans-tetradec-2-enoyl-coenzyme A(4-)
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. ChEBI CHEBI:61405

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -4.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Surface Tension:
Molar Volume:

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