ChemSpider 2D Image | {[(4aS,6R,7R,7aS)-6-(2-Amino-1-methyl-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy}methyl acetate | C14H18N5O9P

{[(4aS,6R,7R,7aS)-6-(2-Amino-1-methyl-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy}methyl acetate

  • Molecular FormulaC14H18N5O9P
  • Average mass431.295 Da
  • Monoisotopic mass431.084198 Da
  • ChemSpider ID34221603

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{[(4aS,6R,7R,7aS)-6-(2-Amino-1-methyl-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy}methyl acetate [ACD/IUPAC Name]
{[(4aS,6R,7R,7aS)-6-(2-Amino-1-methyl-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy}methyl-acetat [German] [ACD/IUPAC Name]
6H-Purin-6-one, 9-[(4aS,6R,7R,7aS)-2-[(acetyloxy)methoxy]tetrahydro-7-hydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-6-yl]-2-amino-1,9-dihydro-1-methyl- [ACD/Index Name]
Acétate de {[(4aS,6R,7R,7aS)-6-(2-amino-1-méthyl-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy}méthyle [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 738.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.4±35.7 °C
Index of Refraction: 1.789
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.71
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 187 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 97.9±7.0 dyne/cm
Molar Volume: 211.9±7.0 cm3

Click to predict properties on the Chemicalize site


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