ChemSpider 2D Image | 2-Bromo-3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one | C18H15BrN5O7P

2-Bromo-3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one

  • Molecular FormulaC18H15BrN5O7P
  • Average mass524.219 Da
  • Monoisotopic mass522.989258 Da
  • ChemSpider ID8205332

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Brom-3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-on [German] [ACD/IUPAC Name]
2-Bromo-3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one [ACD/IUPAC Name]
2-Bromo-3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phényl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]purin-9-one, 2-bromo-3,5-dihydro-6-phenyl-3-[(4aR,6R,7R,7aS)-tetrahydro-2,7-dihydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-6-yl]- [ACD/Index Name]
144510-04-3 [RN]
3-[(4Ar,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
8-Br-PET-cGMP

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

Density: 2.3±0.1 g/cm3
Boiling Point: 822.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 451.0±37.1 °C
Index of Refraction: 1.937
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 158 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 112.8±7.0 dyne/cm
Molar Volume: 228.3±7.0 cm3

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