ChemSpider 2D Image | 9-[5-O-({[(3-Hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-a mine | C25H40N7O18P3S

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

  • Molecular FormulaC25H40N7O18P3S
  • Average mass851.609 Da
  • Monoisotopic mass851.137451 Da
  • ChemSpider ID21233867

  • Charge - Charge

More details:

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

9-[5-O-({[(3-Hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-a min [German] [ACD/IUPAC Name]
9-[5-O-({[(3-Hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-a mine [ACD/IUPAC Name]
9-[5-O-({[(3-Hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]éthyl}ammonio)-3-oxopropyl]amino}-2,2-diméthyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-a mine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[3,4-dihydroxy-4-[[3-hydroxy-3-[[2-[(3-hydroxy-1-oxobutyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphonopentofuran osyl]-, 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: 1155.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.7±3.0 kJ/mol
Flash Point: 652.5±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.72
ACD/LogD (pH 5.5): -10.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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