ChemSpider 2D Image | 5'-O-[({[(3R)-3-{[2-({2-[(3Z)-3-Decenoylsulfanyl]ethyl}carboximidato)ethyl]carboximidato}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3'-O-phosphonatoadenosine | C31H48N7O17P3S

5'-O-[({[(3R)-3-{[2-({2-[(3Z)-3-Decenoylsulfanyl]ethyl}carboximidato)ethyl]carboximidato}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3'-O-phosphonatoadenosine

  • Molecular FormulaC31H48N7O17P3S
  • Average mass915.738 Da
  • Monoisotopic mass915.206238 Da
  • ChemSpider ID78316025

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5'-O-[({[(3R)-3-{[2-({2-[(3Z)-3-Decenoylsulfanyl]ethyl}carboximidato)ethyl]carboximidato}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3'-O-phosphonatoadenosin [German] [ACD/IUPAC Name]
5'-O-[({[(3R)-3-{[2-({2-[(3Z)-3-Decenoylsulfanyl]ethyl}carboximidato)ethyl]carboximidato}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3'-O-phosphonatoadenosine [ACD/IUPAC Name]
5'-O-[({[(3R)-3-{[2-({2-[(3Z)-3-Decenoylsulfanyl]éthyl}carboximidato)éthyl]carboximidato}-3-hydroxy-2,2-diméthylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3'-O-phosphonatoadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(3Z)-1-oxo-3-decen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-) [ACD/Index Name]

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

Density:
Boiling Point: 1128.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 174.1±3.0 kJ/mol
Flash Point: 636.4±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -6.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 437 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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