ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3alpha,5beta,7alpha,25R)-3,7-dihydroxy-26-oxocholestan-26-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxy phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C48H76N7O19P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3α,5β,7α,25R)-3,7-dihydroxy-26-oxocholestan-26-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxy phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC48H76N7O19P3S
  • Average mass1180.141 Da
  • Monoisotopic mass1179.415161 Da
  • ChemSpider ID26331344

  • Charge - Charge

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3α,5β,7α,25R)-3,7-dihydroxy-26-oxocholestan-26-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxy
 phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      Tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:58752

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: 12
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -5.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 470 Å2
Polarizability:
Surface Tension:
Molar Volume:

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