ChemSpider 2D Image | (S)-NADHX | C21H31N7O15P2

(S)-NADHX

  • Molecular FormulaC21H31N7O15P2
  • Average mass683.456 Da
  • Monoisotopic mass683.135315 Da
  • ChemSpider ID389428

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(S)-NADHX
(6S)-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-5,6-dihydro-4H-pyridine-3-carboximidic acid
(6S)-6β-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide
(6S)-6-β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-β-D-ribofuranosyl} dihydrogen diphosphate)
NAX
β-6-hydroxy-1,4,5,6-tetrhydronicotinamide adenine dinucleotide

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

CHEBI:44236 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 1114.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.7±3.0 kJ/mol
Flash Point: 627.7±37.1 °C
Index of Refraction: 1.864
Molar Refractivity: 136.7±0.5 cm3
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -8.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 357 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 134.6±7.0 dyne/cm
Molar Volume: 302.4±7.0 cm3

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