ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inner salt, io n(3-) | C28H46N8O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inner salt, io n(3-)

  • Molecular FormulaC28H46N8O17P3S
  • Average mass891.696 Da
  • Monoisotopic mass891.193115 Da
  • ChemSpider ID26332253

  • Charge - Charge

    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-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), inner salt, io n(3-) [ACD/Index Name]
4-(trimethylamino)butanoyl-CoA
γ-butyrobetaine-CoA
γ-butyrobetainyl-CoA
γ-butyrobetainyl-CoA trianion
γ-butyrobetainyl-CoA(3-)
  • Miscellaneous

    • Chemical Class:

      A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. ChEBI CHEBI:61513

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: 24
#Rule of 5 Violations: 3
ACD/LogP: -7.48
ACD/LogD (pH 5.5): -8.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement