ChemSpider 2D Image | {(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-[(hydroxy{[(2R,3S,4R)-3,4,5-trihydroxytetrahydro-2-furanyl]methoxy}phosphoryl)oxy]tetrahydro-2-furanyl}methyl trihydrogen diphosphate (non-preferre d name) | C15H24N5O17P3

{(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-[(hydroxy{[(2R,3S,4R)-3,4,5-trihydroxytetrahydro-2-furanyl]methoxy}phosphoryl)oxy]tetrahydro-2-furanyl}methyl trihydrogen diphosphate (non-preferre d name)

  • Molecular FormulaC15H24N5O17P3
  • Average mass639.296 Da
  • Monoisotopic mass639.038025 Da
  • ChemSpider ID2338435

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

{(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-[(hydroxy{[(2R,3S,4R)-3,4,5-trihydroxytetrahydro-2-furanyl]methoxy}phosphoryl)oxy]tetrahydro-2-furanyl}methyl trihydrogen diphosphate (non-preferre d name) [ACD/IUPAC Name]
{(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-[(hydroxy{[(2R,3S,4R)-3,4,5-trihydroxytetrahydro-2-furanyl]methoxy}phosphoryl)oxy]tetrahydro-2-furanyl}methyltrihydrogendiphosphat (non-preferred n ame) [German] [ACD/IUPAC Name]
Trihydrogénodiphosphate de {(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-[(hydroxy{[(2R,3S,4R)-3,4,5-trihydroxytétrahydro-2-furanyl]méthoxy}phosphoryl)oxy]tétrahydro-2-furanyl}méthyle (non-pref erred name) [French] [ACD/IUPAC Name]
13552-81-3 [RN]
2'-P-5'-ADP-Ribose
Adenosine 2'-monophospho- 5'-diphosphoribose
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'-5'-ester with β-D-ribofuranose
phosphoadenosine diphosphoribose
Phospho-ADP ribose

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1060.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.7±3.0 kJ/mol
Flash Point: 595.0±37.1 °C
Index of Refraction: 1.876
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 22
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -5.34
ACD/LogD (pH 5.5): -11.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 367 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 171.0±7.0 dyne/cm
Molar Volume: 251.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement