ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl {(2S,3R,4S,5R)-5-[(4S)-2-carbamoyl-4H-pyran-4-yl]-3,4-dihydroxytetrahydro-2-furanyl}methyl dihydrogen diphosphate (non -preferred name) | C21H28N6O15P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl {(2S,3R,4S,5R)-5-[(4S)-2-carbamoyl-4H-pyran-4-yl]-3,4-dihydroxytetrahydro-2-furanyl}methyl dihydrogen diphosphate (non -preferred name)

  • Molecular FormulaC21H28N6O15P2
  • Average mass666.426 Da
  • Monoisotopic mass666.108765 Da
  • ChemSpider ID9506260

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl {(2S,3R,4S,5R)-5-[(4S)-2-carbamoyl-4H-pyran-4-yl]-3,4-dihydroxytetrahydro-2-furanyl}methyl dihydrogen diphosphate (non -preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-{(2S,3R,4S,5R)-5-[(4S)-2-carbamoyl-4H-pyran-4-yl]-3,4-dihydroxytetrahydro-2-furanyl}methyldihydrogendiphosphat (non-pr eferred name) [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de {(2S,3R,4S,5R)-5-[(4S)-2-carbamoyl-4H-pyran-4-yl]-3,4-dihydroxytétrahydro-2-furanyl}m éthyle [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: 1113.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.6±3.0 kJ/mol
Flash Point: 627.5±37.1 °C
Index of Refraction: 1.840
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.66
ACD/LogD (pH 5.5): -9.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 343 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 126.6±7.0 dyne/cm
Molar Volume: 300.9±7.0 cm3

Click to predict properties on the Chemicalize site


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