ChemSpider 2D Image | 9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[[(3S,9Z,12Z)-3-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi nyl]-3-O-phosphono-beta-D-lyxofuranosyl]-, ion(4-) | C39H62N7O18P3S

9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[[(3S,9Z,12Z)-3-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi nyl]-3-O-phosphono-β-D-lyxofuranosyl]-, ion(4-)

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.934 Da
  • Monoisotopic mass1041.310669 Da
  • ChemSpider ID35031884

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[[(3S,9Z,12Z)-3-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi ;nyl]-3-O-phosphono-β-D-lyxofuranosyl]-, ion(4-) [ACD/Index Name]
(3S)-3-hydroxy-cis,cis-9,12-octadecadienoyl-CoA
(3S)-3-hydroxy-cis,cis-9,12-octadecadienoyl-Coenzyme A
(3S)-3-Hydroxylinoleoyl-CoA
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-CoA
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-Coenzyme A
3(S)-Hydroxy-cis,cis-9,12-octadecadienoyl-Coenzime A
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-CoA
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-Coenzyme A
3-hydroxy-3-({2-[(2-{[(3S,9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

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: 11
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -5.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.47
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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