ChemSpider 2D Image | {(2r,3s,4r,5r)-5-[(4s)-3-(Aminocarbonyl)-4-(2-Ethylisonicotinoyl)pyridin-1(4h)-Yl]-3,4-Dihydroxytetrahydrofuran-2-Yl}methyl [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate | C29H36N8O15P2

{(2r,3s,4r,5r)-5-[(4s)-3-(Aminocarbonyl)-4-(2-Ethylisonicotinoyl)pyridin-1(4h)-Yl]-3,4-Dihydroxytetrahydrofuran-2-Yl}methyl [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate

  • Molecular FormulaC29H36N8O15P2
  • Average mass798.588 Da
  • Monoisotopic mass798.177551 Da
  • ChemSpider ID25058765

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

{(2r,3s,4r,5r)-5-[(4s)-3-(Aminocarbonyl)-4-(2-Ethylisonicotinoyl)pyridin-1(4h)-Yl]-3,4-Dihydroxytetrahydrofuran-2-Yl}methyl [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1156.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.8±3.0 kJ/mol
Flash Point: 653.0±37.1 °C
Index of Refraction: 1.802
Molar Refractivity: 173.9±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -3.19
ACD/LogD (pH 5.5): -8.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 367 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 104.2±7.0 dyne/cm
Molar Volume: 405.8±7.0 cm3

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