ChemSpider 2D Image | 9-{5-O-[{[{(3R)-3-[(2-{[2-(Butyrylsulfanyl)ethyl]carboximidato}ethyl)carboximidato]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonato-beta-L-glycero-pentofuran osyl}-9H-purin-6-amine | C25H38N7O17P3S

9-{5-O-[{[{(3R)-3-[(2-{[2-(Butyrylsulfanyl)ethyl]carboximidato}ethyl)carboximidato]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonato-β-L-glycero-pentofuran osyl}-9H-purin-6-amine

  • Molecular FormulaC25H38N7O17P3S
  • Average mass833.594 Da
  • Monoisotopic mass833.127991 Da
  • ChemSpider ID95600705

  • Charge - Charge

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

9-{5-O-[{[{(3R)-3-[(2-{[2-(Butyrylsulfanyl)ethyl]carboximidato}ethyl)carboximidato]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonato-β-L-glycero-pentofuran osyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{(3R)-3-[(2-{[2-(Butyrylsulfanyl)ethyl]carboximidato}ethyl)carboximidato]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonato-β-L-glycero-pentofuran osyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{(3R)-3-[(2-{[2-(Butyrylsulfanyl)éthyl]carboximidato}éthyl)carboximidato]-3-hydroxy-2,2-diméthylpropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonato-β-L-glycéro-pentofuran osyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[(1-oxobutyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-be ta-L-glycero-pentofuranosyl]-, ion(4-) [ACD/Index Name]

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

Density:
Boiling Point: 1119.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.6±3.0 kJ/mol
Flash Point: 630.8±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -8.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 437 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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