ChemSpider 2D Image | [(2S,5R)-5-(2-Amino-8-bromo-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2,5-dihydro-2-furanyl]methyl 4,5-dimethoxy-2-nitrobenzyl hydrogen phosphate | C19H20BrN6O11P

[(2S,5R)-5-(2-Amino-8-bromo-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2,5-dihydro-2-furanyl]methyl 4,5-dimethoxy-2-nitrobenzyl hydrogen phosphate

  • Molecular FormulaC19H20BrN6O11P
  • Average mass619.273 Da
  • Monoisotopic mass618.011108 Da
  • ChemSpider ID2340696
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(2S,5R)-5-(2-Amino-8-brom-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2,5-dihydro-2-furanyl]methyl-4,5-dimethoxy-2-nitrobenzylhydrogenphosphat [German] [ACD/IUPAC Name]
[(2S,5R)-5-(2-Amino-8-bromo-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2,5-dihydro-2-furanyl]methyl 4,5-dimethoxy-2-nitrobenzyl hydrogen phosphate [ACD/IUPAC Name]
Hydrogénophosphate de [(2S,5R)-5-(2-amino-8-bromo-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2,5-dihydro-2-furanyl]méthyle et de 4,5-diméthoxy-2-nitrobenzyle [French] [ACD/IUPAC Name]
Phosphoric acid, [(2S,5R)-5-(2-amino-8-bromo-3,6-dihydro-6-oxo-9H-purin-9-yl)-2,5-dihydro-4-hydroxy-2-furanyl]methyl (4,5-dimethoxy-2-nitrophenyl)methyl ester [ACD/Index Name]
177592-89-1 [RN]
4,5-Dimethoxy-2-nitrobenzyl-8-bromo-cgmp
Caged 8-Br-cgmp

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

Density: 2.0±0.1 g/cm3
Boiling Point: 908.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 503.5±37.1 °C
Index of Refraction: 1.760
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 89.5±7.0 dyne/cm
Molar Volume: 303.7±7.0 cm3

Click to predict properties on the Chemicalize site






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