ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name) | C15H22BrN5O13P2

[(2R,3S,4R,5R)-5-(6-Amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC15H22BrN5O13P2
  • Average mass622.212 Da
  • Monoisotopic mass620.987244 Da
  • ChemSpider ID35035709
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

[(2R,3S,4R,5R)-5-(6-Amino-8-brom-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-[(2R,3S,4S)-3,4-dihydroxytetrahydro-2-furanyl]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de [(2R,3S,4S)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Amino-8-Bromo-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl [(2r,3s,4s)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate
AV1

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

Density: 2.5±0.1 g/cm3
Boiling Point: 968.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.8±3.0 kJ/mol
Flash Point: 539.6±37.1 °C
Index of Refraction: 1.871
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -3.63
ACD/LogD (pH 5.5): -8.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 140.0±7.0 dyne/cm
Molar Volume: 245.4±7.0 cm3

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