ChemSpider 2D Image | [[(2R,3S,4R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pyridin-1-ium-1-yl-tetrahydrofuran-2-yl]methyl phosphate | C22H26N6O13P2

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

  • Molecular FormulaC22H26N6O13P2
  • Average mass644.422 Da
  • Monoisotopic mass644.103333 Da
  • ChemSpider ID111417
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

94516-25-3 [RN]
EPDAD
Pyridine 1,N(6)-ethenoadenine dinucleotide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 19
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -7.97
ACD/LogD (pH 5.5): -8.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability:
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Molar Volume:

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