ChemSpider 2D Image | (2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-{6-[(2-Aminoethyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridi niumyl)-4-hydroxytetrahydro-3-furanolate | C23H32N8O14P2

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-{6-[(2-Aminoethyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridi niumyl)-4-hydroxytetrahydro-3-furanolate

  • Molecular FormulaC23H32N8O14P2
  • Average mass706.493 Da
  • Monoisotopic mass706.151306 Da
  • ChemSpider ID166313

  • 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-[(2-Aminoethyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridi niumyl)-4-hydroxytetrahydro-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-{6-[(2-Aminoethyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridi niumyl)-4-hydroxytetrahydro-3-furanolate [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-{6-[(2-Aminoéthyl)amino]-9H-purin-9-yl}-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-2-(3-carbamoyl-1-pyridi niumyl)-4-hydroxytétrahydro-3-furanolate [French] [ACD/IUPAC Name]
59587-50-7 [RN]
Adenosine-5'-(trihydrogen diphosphate), N-(2-aminoethyl)-, 5'-5'-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
Nicotinamide-6(2-aminoethylamino)purine dinucleotide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -6.07
ACD/LogD (pH 5.5): -6.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 353 Å2
Polarizability:
Surface Tension:
Molar Volume:

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