ChemSpider 2D Image | 5'-O-[{[{[(4Z)-4-{[(3Z)-3-({2-[(3Z,6E)-3,6-Dodecadienoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate) | C33H54N7O17P3S

5'-O-[{[{[(4Z)-4-{[(3Z)-3-({2-[(3Z,6E)-3,6-Dodecadienoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate)

  • Molecular FormulaC33H54N7O17P3S
  • Average mass945.805 Da
  • Monoisotopic mass945.250977 Da
  • ChemSpider ID59696947

  • 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

5'-O-[{[{[(4Z)-4-{[(3Z)-3-({2-[(3Z,6E)-3,6-Dodecadienoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(dihydro genphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(4Z)-4-{[(3Z)-3-({2-[(3Z,6E)-3,6-Dodecadienoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(4Z)-4-{[(3Z)-3-({2-[(3Z,6E)-3,6-Dodecadienoylsulfanyl]éthyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-(dihyd rogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(3Z,6E)-1-oxo-3,6-dodecadien-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'- (dihydrogen phosphate) [ACD/Index Name]
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodeca-3,6-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
cis,cis-3,6-Dodecadienoyl-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: 1143.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.6±3.0 kJ/mol
Flash Point: 645.0±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 213.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -5.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 585.4±7.0 cm3

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