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ChemSpider 2D Image | 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid | C21H27N6O15P2

1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

  • Molecular FormulaC21H27N6O15P2
  • Average mass665.417 Da
  • Monoisotopic mass665.100403 Da
  • ChemSpider ID145043
  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
deamido-NAD
deamido-NAD(+)
Deamido-NAD+
Deamino-NAD+
DND

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

C00857 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -7.73
ACD/LogD (pH 5.5): -8.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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