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-carbamoyl-5-methyl-1-pyridiniumyl)
-4-hydroxytetrahydro-3-furanolate | C22H29N7O14P2

(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-carbamoyl-5-methyl-1-pyridiniumyl) -4-hydroxytetrahydro-3-furanolate

  • Molecular FormulaC22H29N7O14P2
  • Average mass677.452 Da
  • Monoisotopic mass677.124756 Da
  • ChemSpider ID4955739
  • 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-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-5-methyl-1-pyridiniumyl) -4-hydroxytetrahydro-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-carbamoyl-5-methyl-1-pyridiniumyl) -4-hydroxytetrahydro-3-furanolate [ACD/IUPAC Name]
(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-carbamoyl-5-méthyl-1-pyridiniumyl) -4-hydroxytétrahydro-3-furanolate [French] [ACD/IUPAC Name]
56541-76-5 [RN]
5-Methyl-NAD
5-Methylnicotinamide-adenine dinucleotide
Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-methyl-1-β-D-ribofuranosylpyridinium hydroxide, inner salt

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

Density:
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Vapour Pressure:
Enthalpy of Vaporization:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -5.26
ACD/LogD (pH 5.5): -5.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 341 Å2
Polarizability:
Surface Tension:
Molar Volume:

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