ChemSpider 2D Image | [[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-6-imino-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate | C15H25N5O20P4

[[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-6-imino-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

  • Molecular FormulaC15H25N5O20P4
  • Average mass719.276 Da
  • Monoisotopic mass719.004333 Da
  • ChemSpider ID28639232
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

1-(5-phospho-D-ribosyl)-ATP
1-(5-Phosphoribosyl)-ATP
1-(5-phospho-β-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)
1-(5-phospho-β-D-ribosyl)-ATP
N1-(5-phospho-D-ribosyl)-ATP
phosphoribosyl-ATP
  • Miscellaneous
    • Chemical Class:

      A 1-(5-phospho-<stereo>D</stereo>-ribosyl)-ATP in which the 5-phospho-<stereo>D</stereo>-ribosyl residue has <stereo>beta</stereo>-configuration at the anomeric centre. ChEBI CHEBI:73200
      A 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. ChEBI CHEBI:73200

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

Density: 2.7±0.1 g/cm3
Boiling Point: 1191.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 184.9±3.0 kJ/mol
Flash Point: 674.1±37.1 °C
Index of Refraction: 1.897
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -6.94
ACD/LogD (pH 5.5): -14.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -16.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 199.4±7.0 dyne/cm
Molar Volume: 269.5±7.0 cm3

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