ChemSpider 2D Image | 9-{(2xi)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(11E)-11-octadecenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho no-beta-D-threo-pentofuranosyl}-9H-purin-6-amine | C39H68N7O17P3S

9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(11E)-11-octadecenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho no-β-D-threo-pentofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC39H68N7O17P3S
  • Average mass1031.980 Da
  • Monoisotopic mass1031.360474 Da
  • ChemSpider ID59651610

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(11E)-11-Octadécènethioate de S-{(9R)-1-[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-d ;iaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(11E)-11-octadecenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho no-β-D-threo-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(11E)-11-octadecenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho no-β-D-threo-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(11E)-11-octadecenoylsulfanyl]éthyl}imino)propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho no-β-D-thréo-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(11E)-1-oxo-11-octadecen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxypho sphinyl]-3-O-phosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(11E)-1-oxo-11-octadecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-p hosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dip hosphaheptadecan-17-yl} (11E)-11-octadecenethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dip hosphaheptadecan-17-yl}-(11E)-11-octadecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadec-11-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
11-Octadecenoyl CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 241.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 681.3±7.0 cm3

Click to predict properties on the Chemicalize site


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