ChemSpider 2D Image | ethyl-ATP | C12H20N5O13P3

ethyl-ATP

  • Molecular FormulaC12H20N5O13P3
  • Average mass535.234 Da
  • Monoisotopic mass535.027039 Da
  • ChemSpider ID18857470
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

53352-41-3 [RN]
5'-O-[{[{[Ethoxy(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[{[Ethoxy(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[Éthoxy(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(ethoxyhydroxyphosphinyl)oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
ethyl-ATP
adenosine 5'-(P(3)-ethyl trihydrogen triphosphate)
ethyl adenosine triphosphate
monoethyl adenosine-triphosphate
O(5')-(3-ethoxy-1,2,3-trihydroxy[1]triphosphoryl)adenosine
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  • Miscellaneous
    • Chemical Class:

      An organic triphosphate formed by condensation between the <locant>gamma</locant>-phospho group of adenosine 5'-triphosphate and ethanol. ChEBI CHEBI:62910
      An organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. ChEBI CHEBI:62910

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

Density: 2.3±0.1 g/cm3
Boiling Point: 868.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 479.0±37.1 °C
Index of Refraction: 1.798
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.07
ACD/LogD (pH 5.5): -9.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 298 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 142.4±7.0 dyne/cm
Molar Volume: 232.8±7.0 cm3

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