ChemSpider 2D Image | (2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azido-1-pyridiniumyl)-5-(hydroxymethyl)tet rahydro-3-furanolate | C20H25N9O13P2

(2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azido-1-pyridiniumyl)-5-(hydroxymethyl)tet rahydro-3-furanolate

  • Molecular FormulaC20H25N9O13P2
  • Average mass661.412 Da
  • Monoisotopic mass661.104675 Da
  • ChemSpider ID164324

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azido-1-pyridiniumyl)-5-(hydroxymethyl)tet rahydro-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azido-1-pyridiniumyl)-5-(hydroxymethyl)tet rahydro-3-furanolate [ACD/IUPAC Name]
(2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azido-1-pyridiniumyl)-5-(hydroxyméthyl)tét rahydro-3-furanolate [French] [ACD/IUPAC Name]
(2r,3r,4r,5r)-4-{[{[{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-(3-azidopyridinium-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3-olate(non-preferred name)
3-Azidopyridine-adenine dinucleotide
50695-15-3 [RN]
Adenosine 5'-(trihydrogen diphosphate), 5-5'-ester with 3-azido-1-β-D-ribofuranosylpyridinium hydroxide, inner salt

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: 22
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -7.23
ACD/LogD (pH 5.5): -7.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 310 Å2
Polarizability:
Surface Tension:
Molar Volume:

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