ChemSpider 2D Image | N-[2-(Methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine 5'-(dihydrogen phosphate) | C16H23F3N5O7PS2

N-[2-(Methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine 5'-(dihydrogen phosphate)

  • Molecular FormulaC16H23F3N5O7PS2
  • Average mass549.482 Da
  • Monoisotopic mass549.072876 Da
  • ChemSpider ID4470504
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, 5'-(dihydrogen phosphate) [ACD/Index Name]
N-[2-(Methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
N-[2-(Méthylsulfanyl)éthyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
N-[2-(Methylsulfanyl)ethyl]-2-[(3,3,3-trifluorpropyl)sulfanyl]adenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
((2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl dihydrogen phosphate
847460-53-1 [RN]
SCHEMBL3810347

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

AR-C69931MX [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 848.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 466.9±37.1 °C
Index of Refraction: 1.699
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 296.0±7.0 cm3

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