ChemSpider 2D Image | 5'-O-({[(Phosphonatooxy)phosphinato]oxy}phosphinato)-2',3'-O-(2,4,6-trinitro-2,5-cyclohexadien-4-ide-1,1-diyl)adenosine | C16H12N8O19P3

5'-O-({[(Phosphonatooxy)phosphinato]oxy}phosphinato)-2',3'-O-(2,4,6-trinitro-2,5-cyclohexadien-4-ide-1,1-diyl)adenosine

  • Molecular FormulaC16H12N8O19P3
  • Average mass713.233 Da
  • Monoisotopic mass712.945923 Da
  • ChemSpider ID21865702

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-({[(Phosphonatooxy)phosphinato]oxy}phosphinato)-2',3'-O-(2,4,6-trinitro-2,5-cyclohexadien-4-id-1,1-diyl)adenosin [German] [ACD/IUPAC Name]
5'-O-({[(Phosphonatooxy)phosphinato]oxy}phosphinato)-2',3'-O-(2,4,6-trinitro-2,5-cyclohexadien-4-ide-1,1-diyl)adenosine [ACD/IUPAC Name]
5'-O-({[(Phosphonatooxy)phosphinato]oxy}phosphinato)-2',3'-O-(2,4,6-trinitro-2,5-cyclohexadién-4-ide-1,1-diyl)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2',3'-O-(2,4,6-trinitro-2,5-cyclohexadien-1-ylidene)-, 5'-(tetrahydrogen triphosphate), ion(5-) [ACD/Index Name]
2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate
61368-63-6 [RN]
TNP-ATP(5-)
  • Miscellaneous

    • Chemical Class:

      An organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. ChEBI CHEBI:50105

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

Density:
Boiling Point: 1135.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.2±3.0 kJ/mol
Flash Point: 640.3±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -9.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability:
Surface Tension:
Molar Volume:

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