ChemSpider 2D Image | [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate | C21H27N7O13P2S

[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate

  • Molecular FormulaC21H27N7O13P2S
  • Average mass679.491 Da
  • Monoisotopic mass679.086304 Da
  • ChemSpider ID34978415

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4090-29-3 [RN]
Oxidised Form
Thio-NAD
β-Thionicotinamide adenine dinucleotide

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: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -8.33
ACD/LogD (pH 5.5): -7.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 356 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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