ChemSpider 2D Image | S-{1-[(2S,3S,5S)-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-3lambda~5~,5lambda~5~-diphosph aheptadecan-17-yl} (3R)-3-hydroxydodecanethioate (non-preferred name) | C33H58N7O18P3S

S-{1-[(2S,3S,5S)-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-diphosph aheptadecan-17-yl} (3R)-3-hydroxydodecanethioate (non-preferred name)

  • Molecular FormulaC33H58N7O18P3S
  • Average mass965.836 Da
  • Monoisotopic mass965.277161 Da
  • ChemSpider ID74857865

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3R)-3-Hydroxydodécanethioate de S-{1-[(2S,3S,5S)-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-dia ;za-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[[(3R)-3-hydroxy-1-oxododecyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphon o-β-L-threo-pentofuranosyl]- [ACD/Index Name]
S-{1-[(2S,3S,5S)-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-diphosph aheptadecan-17-yl} (3R)-3-hydroxydodecanethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2S,3S,5S)-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-diphosph aheptadecan-17-yl}-(3R)-3-hydroxydodecanthioat (non-preferred name) [German] [ACD/IUPAC Name]
3S-hydroxydodecanoyl-CoA

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: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 214.5±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -6.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 85.0±0.5 10-24cm3
Surface Tension: 78.2±7.0 dyne/cm
Molar Volume: 582.6±7.0 cm3

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