ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate | C23H27N7O14P2

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate

  • Molecular FormulaC23H27N7O14P2
  • Average mass687.446 Da
  • Monoisotopic mass687.109131 Da
  • ChemSpider ID148756
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

??-NAD?
1,N(6)-Etheno-NAD
1,N6-Etheno NAD
1,N6-ETHENONAD
38806-38-1 [RN]
3-CARBAMOYL-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-DIHYDROXY-5-{IMIDAZO[2,1-F]PURIN-3-YL}OXOLAN-2-YL]METHOXY(HYDROXY)PHOSPHORYL PHOSPHONATO}OXY)METHYL]-3,4-DIHYDROXYOXOLAN-2-YL]-1??-PYRIDIN-1-YLIUM
ETHENO-NAD
MFCD00063546
Nicotinamide 1,N(6)-ethenoadenine dinucleotide
Nicotinamide 1,N6-Ethenoadenine Dinucleotide
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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: 21
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -6.28
ACD/LogD (pH 5.5): -7.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 319 Å2
Polarizability:
Surface Tension:
Molar Volume:

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