ChemSpider 2D Image | Adenosine, 5'-O-[[[[[(3R,15S)-3,15-dihydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), inner salt, ion(3-) | C28H46N8O18P3S

Adenosine, 5'-O-[[[[[(3R,15S)-3,15-dihydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), inner salt, ion(3-)

  • Molecular FormulaC28H46N8O18P3S
  • Average mass907.696 Da
  • Monoisotopic mass907.187988 Da
  • ChemSpider ID26332501

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Adenosine, 5'-O-[[[[[(3R,15S)-3,15-dihydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), inner salt, ion(3-) [ACD/Index Name]
(S)-carnitinyl-CoA
(S)-carnitinyl-CoA(3-)
D-carnitinyl-CoA(3-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. ChEBI CHEBI:62047

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: 26
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -7.55
ACD/LogD (pH 5.5): -8.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability:
Surface Tension:
Molar Volume:

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