ChemSpider 2D Image | 9-[5-O-{[({3-Hydroxy-4-[(3-{[2-(isobutyrylsulfanyl)ethyl]ammonio}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy]phosphinato}-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine | C25H40N7O17P3S

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

  • Molecular FormulaC25H40N7O17P3S
  • Average mass835.609 Da
  • Monoisotopic mass835.142517 Da
  • ChemSpider ID21239163

  • Charge - Charge

More details:

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

9-[5-O-{[({3-Hydroxy-4-[(3-{[2-(isobutyrylsulfanyl)ethyl]ammonio}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy]phosphinato}-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-{[({3-Hydroxy-4-[(3-{[2-(isobutyrylsulfanyl)ethyl]ammonio}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy]phosphinato}-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-{[({3-Hydroxy-4-[(3-{[2-(isobutyrylsulfanyl)éthyl]ammonio}-3-oxopropyl)amino]-2,2-diméthyl-4-oxobutoxy}phosphinato)oxy]phosphinato}-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[3,4-dihydroxy-4-[[3-hydroxy-3-[[2-[(2-methyl-1-oxopropyl)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: 1114.3±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: 627.7±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -9.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.07
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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