ChemSpider 2D Image | [(2R,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen dipho
sphate | C21H36N7O16P3S

[(2R,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen dipho sphate

  • Molecular FormulaC21H36N7O16P3S
  • Average mass767.534 Da
  • Monoisotopic mass767.115234 Da
  • ChemSpider ID26326372
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(2R,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen dipho sphate [ACD/IUPAC Name]
[(2R,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihydrogendiphosp hat [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[(R)-hydroxy[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-α-D-ribofuranosyl] - [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3S)-3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanyléthyl)amino]pr opyl}amino)butyle [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.02
ACD/LogD (pH 5.5): -10.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 415 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 102.5±7.0 dyne/cm
Molar Volume: 391.2±7.0 cm3

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