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Search term: IRFYVBULXZMEDE-DEEZISNZSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-) | C33H52N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-)

  • Molecular FormulaC33H52N7O17P3S
  • Average mass943.791 Da
  • Monoisotopic mass943.237488 Da
  • ChemSpider ID26330706

  • 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-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-) [ACD/Index Name]
(2E)-dodec-2-enoyl-CoA
(2E)-dodecenoyl-CoA
(2E)-Dodecenoyl-CoA
trans-dodec-2-enoyl-CoA
2-trans-dodecenoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
trans-dodec-2-enoyl-CoA
trans-dodec-2-enoyl-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      Tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57330

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: 24
#H bond donors: 10
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -5.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.63
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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