ChemSpider 2D Image | 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE | C21H29N7O13P2

3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE

  • Molecular FormulaC21H29N7O13P2
  • Average mass649.442 Da
  • Monoisotopic mass649.129883 Da
  • ChemSpider ID26330113

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1λ5-pyridin-1-ylium
1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1λ⁵-pyridin-1-
3-(aminomethyl)-1-[(2R,3R,4R,5S)-5-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ⁵-pyridin-1-ylium
ylium

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: -8.54
ACD/LogD (pH 5.5): -7.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 324 Å2
Polarizability:
Surface Tension:
Molar Volume:

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