ChemSpider 2D Image | 5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-pyridiniumyl)-2,3-dihydroxycyclopentyl]methoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosine | C22H29N7O13P2

5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-pyridiniumyl)-2,3-dihydroxycyclopentyl]methoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosine

  • Molecular FormulaC22H29N7O13P2
  • Average mass661.452 Da
  • Monoisotopic mass661.129883 Da
  • ChemSpider ID143730
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-pyridiniumyl)-2,3-dihydroxycyclopentyl]methoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosin [German] [ACD/IUPAC Name]
5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-pyridiniumyl)-2,3-dihydroxycyclopentyl]methoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosine [ACD/IUPAC Name]
5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-pyridiniumyl)-2,3-dihydroxycyclopentyl]méthoxy}phosphinato)oxy](hydroxy)phosphoryl}adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(1R,2R,3S,4R)-4-[3-(aminocarbonyl)pyridinio]-2,3-dihydroxycyclopentyl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, inner salt [ACD/Index Name]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1R,2R,3S,4R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl phosphate
112345-60-5 [RN]
Adenosine 5'-(trihydrogen diphosphate), 5'-((4-(3-(aminocarbonyl)pyridinio)-2,3-dihydroxycyclopentyl)methyl) ester, hydroxide, inner salt, (1R-(1α,2β,3β,4α))-
Carba-NAD
Carbanicotinamide adenine dinucleotide

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

Density:
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#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -6.66
ACD/LogD (pH 5.5): -6.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 331 Å2
Polarizability:
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