ChemSpider 2D Image | 9-[5-O-({[(4-{[3-({2-[(4-Carboxylato-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pento furanosyl]-9H-purin-6-aminato(3-) | C27H41N7O20P3S

9-[5-O-({[(4-{[3-({2-[(4-Carboxylato-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pento furanosyl]-9H-purin-6-aminato(3-)

  • Molecular FormulaC27H41N7O20P3S
  • Average mass908.637 Da
  • Monoisotopic mass908.135620 Da
  • ChemSpider ID21238978

  • Charge - Charge

More details:

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

9-[5-O-({[(4-{[3-({2-[(4-Carboxylato-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pento furanosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-({[(4-{[3-({2-[(4-Carboxylato-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pento furanosyl]-9H-purin-6-aminato(3-) [ACD/IUPAC Name]
9-[5-O-({[(4-{[3-({2-[(4-Carboxylato-3-hydroxy-3-méthylbutanoyl)sulfanyl]éthyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-diméthyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pento furanosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-aminato(3-), 9-[5-O-[[[[4-[[3-[[2-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl ]-3-O-phosphonopentofuranosyl]-, inner salt, ion(3-) [ACD/Index Name]

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

Density:
Boiling Point: 1225.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 191.0±3.0 kJ/mol
Flash Point: 695.1±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -11.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 496 Å2
Polarizability:
Surface Tension:
Molar Volume:

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