ChemSpider 2D Image | 9-[5-O-({[(3-Hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-am ine | C26H42N7O17P3S

9-[5-O-({[(3-Hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-am ine

  • Molecular FormulaC26H42N7O17P3S
  • Average mass849.636 Da
  • Monoisotopic mass849.158142 Da
  • ChemSpider ID21234084

  • Charge - Charge

More details:

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

9-[5-O-({[(3-Hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-am in [German] [ACD/IUPAC Name]
9-[5-O-({[(3-Hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-am ine [ACD/IUPAC Name]
9-[5-O-({[(3-Hydroxy-2,2-diméthyl-4-{[3-({2-[(2-méthylbutanoyl)sulfanyl]éthyl}ammonio)-3-oxopropyl]amino}-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-am ine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[3,4-dihydroxy-4-[[3-hydroxy-3-[[2-[(2-methyl-1-oxobutyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphonopentofurano syl]-, inner salt, ion(2-) [ACD/Index Name]

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

Density:
Boiling Point: 1114.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.7±3.0 kJ/mol
Flash Point: 627.8±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: -1.03
ACD/LogD (pH 5.5): -8.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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