ChemSpider 2D Image | (2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridiniumyl)-4-hydroxytetrah ydro-3-furanolate | C21H27N7O13P2

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridiniumyl)-4-hydroxytetrah ydro-3-furanolate

  • Molecular FormulaC21H27N7O13P2
  • Average mass647.426 Da
  • Monoisotopic mass647.114197 Da
  • ChemSpider ID164222

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridiniumyl)-4-hydroxytetrah ydro-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-1-pyridiniumyl)-4-hydroxytetrah ydro-3-furanolate [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-2-(3-carbamoyl-1-pyridiniumyl)-4-hydroxytétrah ydro-3-furanolate [French] [ACD/IUPAC Name]
2'-Deoxy NAD
2'-Deoxyadenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-1-β- D-ribofuranosylpyridinium hydroxide, inner salt
2'-Deoxynicotinamide adenine dinucleotide
2'-Dnad
6697-37-6 [RN]

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: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -6.31
ACD/LogD (pH 5.5): -6.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 320 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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