ChemSpider 2D Image | 9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O -phosphono-beta-D-glycero-pentofuranosyl}-9H-purin-6-amine | C39H64N7O17P3S

9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O -phosphono-β-D-glycero-pentofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC39H64N7O17P3S
  • Average mass1027.948 Da
  • Monoisotopic mass1027.329224 Da
  • ChemSpider ID59664386

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O ;-phosphono-β-D-glycero-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O ;-phosphono-β-D-glycero-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoylsulfanyl]éthyl}imino)propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O ;-phosphono-β-D-glycéro-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(6Z,9Z,12Z)-1-oxo-6,9,12-octadecatrien-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hy ;droxyphosphinyl]-3-O-phosphono-β-D-glycero-pentofuranosyl]- [ACD/Index Name]
6Z,9Z,12Z-octadecatrienoyl-CoA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1161.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.7±3.0 kJ/mol
Flash Point: 656.1±37.1 °C
Index of Refraction: 1.626
Molar Refractivity: 241.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 4.41
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 681.3±7.0 cm3

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