ChemSpider 2D Image | 5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]aden osine 3'-(dihydrogen phosphate) | C37H66N7O17P3S

5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]aden osine 3'-(dihydrogen phosphate)

  • Molecular FormulaC37H66N7O17P3S
  • Average mass1005.943 Da
  • Monoisotopic mass1005.344849 Da
  • ChemSpider ID35031710

  • defined stereocentres - 7 of 7 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-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]aden osin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]aden osine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(4R,8R)-4,8,12-triméthyltridecanoyl]sulfanyl}éthyl)imino]propyl}imino)-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adén osine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(4R,8R)-4,8,12-trimethyl-1-oxotridecyl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphiny l]-, 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-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}
4,8,12-Trimethyltridecanoyl-CoA

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1130.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 174.4±3.0 kJ/mol
Flash Point: 637.4±37.1 °C
Index of Refraction: 1.635
Molar Refractivity: 231.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 4.45
ACD/LogD (pH 5.5): -3.94
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: 425 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 646.8±7.0 cm3

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