ChemSpider 2D Image | (2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-[3-(chloroacetyl)-1-pyridiniumyl]-4-h ydroxytetrahydro-3-furanolate | C22H27ClN6O14P2

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-[3-(chloroacetyl)-1-pyridiniumyl]-4-h ydroxytetrahydro-3-furanolate

  • Molecular FormulaC22H27ClN6O14P2
  • Average mass696.882 Da
  • Monoisotopic mass696.074890 Da
  • ChemSpider ID2339089

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-2-[3-(2-chloroacétyl)-1-pyridiniumyl]-4 -hydroxytétrahydro-3-furanolate [French] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-[3-(chloracetyl)-1-pyridiniumyl]-4-hy droxytetrahydro-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-[3-(chloroacetyl)-1-pyridiniumyl]-4-h ydroxytetrahydro-3-furanolate [ACD/IUPAC Name]
39938-03-9 [RN]
3-Chloroacetylpyridine-adenine dinucleotide
Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(chloroacetyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(chloroacetyl)-1-β-D-ribofuranosylpyridium hydroxide, inner salt
CAPAD

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -7.78
ACD/LogD (pH 5.5): -8.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 315 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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