ChemSpider 2D Image | [(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4R,5S)-5-(5-carbamoyl-3-pyridinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-prefer red name) | C21H27N7O14P2

[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4R,5S)-5-(5-carbamoyl-3-pyridinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-prefer red name)

  • Molecular FormulaC21H27N7O14P2
  • Average mass663.425 Da
  • Monoisotopic mass663.109131 Da
  • ChemSpider ID8050193

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4R,5S)-5-(5-carbamoyl-3-pyridinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-prefer red name) [ACD/IUPAC Name]
[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-[(2R,3S,4R,5S)-5-(5-carbamoyl-3-pyridinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de [(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de [(2R,3S,4R,5S)-5-(5-carbamoyl-3-pyridinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1069.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.1±3.0 kJ/mol
Flash Point: 600.3±37.1 °C
Index of Refraction: 1.861
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -8.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 347 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 130.0±7.0 dyne/cm
Molar Volume: 299.2±7.0 cm3

Click to predict properties on the Chemicalize site


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