ChemSpider 2D Image | 9-[5-O-({[(4-{[3-({2-[(2-Carboxylatopropanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-puri n-6-aminato(3-) | C25H37N7O19P3S

9-[5-O-({[(4-{[3-({2-[(2-Carboxylatopropanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-puri n-6-aminato(3-)

  • Molecular FormulaC25H37N7O19P3S
  • Average mass864.585 Da
  • Monoisotopic mass864.109436 Da
  • ChemSpider ID21238984

  • Charge - Charge

More details:

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

9-[5-O-({[(4-{[3-({2-[(2-Carboxylatopropanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-puri n-6-amin [German] [ACD/IUPAC Name]
9-[5-O-({[(4-{[3-({2-[(2-Carboxylatopropanoyl)sulfanyl]ethyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-puri n-6-aminato(3-) [ACD/IUPAC Name]
9-[5-O-({[(4-{[3-({2-[(2-Carboxylatopropanoyl)sulfanyl]éthyl}ammonio)-3-oxopropyl]amino}-3-hydroxy-2,2-diméthyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3-O-(hydroxyphosphinato)pentofuranosyl]-9H-puri n-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-aminato(3-), 9-[5-O-[[[[4-[[3-[[2-[(2-carboxy-1-oxopropyl)thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphonopen tofuranosyl]-, 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: 1186.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 184.0±3.0 kJ/mol
Flash Point: 671.1±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -10.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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