ChemSpider 2D Image | 5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydrox y)phosphoryl]adenosine 3'-(dihydrogen phosphate) | C40H70N7O18P3S

5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydrox y)phosphoryl]adenosine 3'-(dihydrogen phosphate)

  • Molecular FormulaC40H70N7O18P3S
  • Average mass1062.006 Da
  • Monoisotopic mass1061.371094 Da
  • ChemSpider ID35031712

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydrox y)phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydrox y)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2R,6R,10R)-2,6,10,14-tétraméthyl-3-oxopentadecanoyl]sulfanyl}éthyl)imino]propyl}imino)-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydrox y)phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(2R,6R,10R)-2,6,10,14-tetramethyl-1,3-dioxopentadecyl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]h ydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)-C-hydroxycar
3-oxopristanoyl-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: 1157.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.1±3.0 kJ/mol
Flash Point: 654.0±37.1 °C
Index of Refraction: 1.631
Molar Refractivity: 246.0±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 4.56
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability: 97.5±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 691.0±7.0 cm3

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