ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2S,3S)-3-hydroxy-2-methyl-1-oxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr
ogen phosphate), ion(4-) | C26H40N7O18P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2S,3S)-3-hydroxy-2-methyl-1-oxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-)

  • Molecular FormulaC26H40N7O18P3S
  • Average mass863.620 Da
  • Monoisotopic mass863.138550 Da
  • ChemSpider ID26330692
  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2S,3S)-3-hydroxy-2-methyl-1-oxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-) [ACD/Index Name]
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -10.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.09
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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