ChemSpider 2D Image | 6-hydro-beta-NAD | C21H29N7O14P2

6-hydro-β-NAD

  • Molecular FormulaC21H29N7O14P2
  • Average mass665.441 Da
  • Monoisotopic mass665.124756 Da
  • ChemSpider ID4450942

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

6-hydro-β-NAD
[[(2{r},3{s},4{r},5{r})-5-(5-Aminocarbonyl-2{h}-Pyridin-1-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] [(2{r},3{s},4{r},5~{r})-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methyl Hydrogen Phosphate
6-HNAD
6-hydro-β-nicotinamide adenine dinucleotide
6-NADH
6V0
adenosine 5'-{3-[1-(3-carbamoyl-1,6-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
  • Miscellaneous

    • Chemical Class:

      An NADP obtained by formal reduction of the 1,6-position in the pyridine ring of <stereo>beta</stereo>-NAD. ChEBI CHEBI:90174
      An NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NAD. ChEBI CHEBI:90174

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1084.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.8±3.0 kJ/mol
Flash Point: 609.9±37.1 °C
Index of Refraction: 1.845
Molar Refractivity: 135.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -8.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 337 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 126.9±7.0 dyne/cm
Molar Volume: 305.2±7.0 cm3

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