ChemSpider 2D Image | 5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine | C27H46N9O11PS2

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-β-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine

  • Molecular FormulaC27H46N9O11PS2
  • Average mass767.812 Da
  • Monoisotopic mass767.249573 Da
  • ChemSpider ID35035833
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-β-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine [ACD/IUPAC Name]
5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-β-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-desoxyadenosin [German] [ACD/IUPAC Name]
5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-diméthyl-4-{[oxo(oxydo)phosphonio]oxy}butanoyl]-β-alanyl}amino)éthyl]sulfanyl}-4-méthylpentyl]sulfonyl}amino)-5'-désoxyadénosine [French] [ACD/IUPAC Name]
Phosphorus(1+), [adenosinato, 5'-[[[(2R,3R)-3-amino-2-[[2-[[3-[[(2R)-2-hydroxy-4-(hydroxy-κO)-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]thio]-4-methylpentyl]sulfonyl]amino]-5'-deoxy-, inner salt]hydroxyoxo-, inner salt [ACD/Index Name]

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

Density:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 23
#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: 353 Å2
Polarizability:
Surface Tension:
Molar Volume:

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