ChemSpider 2D Image | (2S,5S)-2-amino-5-[1-[(2R,3R,4R,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-3-carbamoyl-pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid | C26H35N8O18P2

(2S,5S)-2-amino-5-[1-[(2R,3R,4R,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-3-carbamoyl-pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid

  • Molecular FormulaC26H35N8O18P2
  • Average mass809.546 Da
  • Monoisotopic mass809.153931 Da
  • ChemSpider ID26329704

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE

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: 26
#H bond donors: 14
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -6.72
ACD/LogD (pH 5.5): -6.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability:
Surface Tension:
Molar Volume:

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