ChemSpider 2D Image | 9-{(2xi)-5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(3E)-3-Dodecenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-b eta-D-threo-pentofuranosyl}-9H-purin-6-amine | C33H56N7O17P3S

9-{(2ξ)-5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(3E)-3-Dodecenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-b η-D-threo-pentofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC33H56N7O17P3S
  • Average mass947.821 Da
  • Monoisotopic mass947.266602 Da
  • ChemSpider ID59694852

  • 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

(3E)-3-Dodécènethioate 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-diaza ;-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(3E)-3-Dodecenoylsulfanyl]éthyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-b êta-D-thréo-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(3E)-3-Dodecenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-b η-D-threo-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(3E)-3-Dodecenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-b η-D-threo-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(3E)-1-oxo-3-dodecen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphi nyl]-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-[[(3E)-1-oxo-3-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosp hono-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} (3E)-3-dodecenethioate (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}-(3E)-3-dodecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(3Z)-Dodec-3-enoyl-CoA
(3Z)-dodec-3-enoyl-Coenzyme A
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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: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 213.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -5.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 585.4±7.0 cm3

Click to predict properties on the Chemicalize site


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