ChemSpider 2D Image | (2R,3R,4R,5R)-5-({[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)tetrahydro-3-furanyl]oxy}methyl)-4-hydroxy-2-(3-iodo-1-pyridiniumyl)tetrahyd
ro-3-furanolate | C20H26IN6O16P3

(2R,3R,4R,5R)-5-({[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)tetrahydro-3-furanyl]oxy}methyl)-4-hydroxy-2-(3-iodo-1-pyridiniumyl)tetrahyd ro-3-furanolate

  • Molecular FormulaC20H26IN6O16P3
  • Average mass826.277 Da
  • Monoisotopic mass825.966248 Da
  • ChemSpider ID168661
  • 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,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)tetrahydro-3-furanyl]oxy}methyl)-4-hydroxy-2-(3-iod-1-pyridiniumyl)tetrahydr o-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)tetrahydro-3-furanyl]oxy}methyl)-4-hydroxy-2-(3-iodo-1-pyridiniumyl)tetrahyd ro-3-furanolate [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}méthyl)-4-(phosphonooxy)tétrahydro-3-furanyl]oxy}méthyl)-4-hydroxy-2-(3-iodo-1-pyridiniumyl)tétrahyd ro-3-furanolate [French] [ACD/IUPAC Name]
3-Inadp
3-Iodopyridine-adenine dinucleotide phosphate
71187-05-8 [RN]
Adenosine-5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'-5'-ester with 3-iodo-1-β-D-ribofuranosylpyridinium hydroxide, inner salt

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
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Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -8.29
ACD/LogD (pH 5.5): -9.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 354 Å2
Polarizability:
Surface Tension:
Molar Volume:

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