ChemSpider 2D Image | 2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate) | C16H17N8O19P3

2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)

  • Molecular FormulaC16H17N8O19P3
  • Average mass718.270 Da
  • Monoisotopic mass717.982300 Da
  • ChemSpider ID21865701

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadien-1,1-diyl)adenosin5'-(tetrahydrogentriphosphat) [German] [ACD/IUPAC Name]
2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate) [ACD/IUPAC Name]
2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadiène-1,1-diyl)adénosine-5'-(tétrahydrogène triphosphate) [French] [ACD/IUPAC Name]
Adenosine, 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, 5'-(tetrahydrogen triphosphate) [ACD/Index Name]
2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)
2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate
2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate
2',3'-O-(2,4,6-trinitrophenyl)-ATP
9747873 [Beilstein]
TNP-ATP
  • Miscellaneous

    • Chemical Class:

      A sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. ChEBI CHEBI:50104

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

Density: 2.7±0.1 g/cm3
Boiling Point: 1099.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.2±3.0 kJ/mol
Flash Point: 618.9±37.1 °C
Index of Refraction: 1.951
Molar Refractivity: 131.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -9.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 424 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 202.2±7.0 dyne/cm
Molar Volume: 270.9±7.0 cm3

Click to predict properties on the Chemicalize site


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