ChemSpider 2D Image | 3-{[2-({N-[(2R)-4-{[(S)-{[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbu tanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid | C24H38N7O19P3S

3-{[2-({N-[(2R)-4-{[(S)-{[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbu tanoyl]-β-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid

  • Molecular FormulaC24H38N7O19P3S
  • Average mass853.580 Da
  • Monoisotopic mass853.115601 Da
  • ChemSpider ID22906281

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-{[2-({N-[(2R)-4-{[(S)-{[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbu ;tanoyl]-β-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[2-({N-[(2R)-4-{[(S)-{[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbu ;tanoyl]-β-alanyl}amino)ethyl]sulfanyl}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[2-({N-[(2R)-4-{[(S)-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]oxy}méthyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimé ;thylbutanoyl]-β-alanyl}amino)éthyl]sulfanyl}-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[2-[[3-[[(2R)-4-[[(S)-[[[[[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-4-hydroxy-3-(phosphonooxy)-2-furanyl]oxy]methyl]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]-2-hydroxy-3 ,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]thio]-3-oxo- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 174.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.29
ACD/LogD (pH 5.5): -12.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 105.1±7.0 dyne/cm
Molar Volume: 436.6±7.0 cm3

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