ChemSpider 2D Image | 2-Amino-8-bromo-9-{(2R,4aR,6R,7R,7aS)-2-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-3,9-dihydro-6H-purin-6-one | C19H20BrN6O11P

2-Amino-8-bromo-9-{(2R,4aR,6R,7R,7aS)-2-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC19H20BrN6O11P
  • Average mass619.273 Da
  • Monoisotopic mass618.011108 Da
  • ChemSpider ID10140543

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Amino-8-brom-9-{(2R,4aR,6R,7R,7aS)-2-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-bromo-9-{(2R,4aR,6R,7R,7aS)-2-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-bromo-9-{(2R,4aR,6R,7R,7aS)-2-[(4,5-diméthoxy-2-nitrobenzyl)oxy]-7-hydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2-[(4,5-dimethoxy-2-nitrophenyl)methoxy]tetrahydro-7-hydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-6-yl]-3,9-dihydro- [ACD/Index 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: 887.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.2±3.0 kJ/mol
Flash Point: 490.8±37.1 °C
Index of Refraction: 1.813
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.66
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.67
Polar Surface Area: 234 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 97.1±7.0 dyne/cm
Molar Volume: 284.4±7.0 cm3

Click to predict properties on the Chemicalize site


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