ChemSpider 2D Image | [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[(3S)-3-carbamoyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate | C21H32N7O17P3

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[(3S)-3-carbamoyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

  • Molecular FormulaC21H32N7O17P3
  • Average mass747.437 Da
  • Monoisotopic mass747.106750 Da
  • ChemSpider ID3571820

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[[(2r,3s,4r,5r)-5-(5-Aminocarbonyl-3,4-Dihydro-2h-Pyridin-1-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] [(2r,3r,4r,5r)-5-(6-Aminopurin-9-Yl)-3-Oxidanyl-4-Phosphonooxy-Oxolan-2-Yl]methyl Hydrogen Phosphate
5J8
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP
NDP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 1181.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 183.2±3.0 kJ/mol
Flash Point: 668.4±37.1 °C
Index of Refraction: 1.849
Molar Refractivity: 145.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -5.08
ACD/LogD (pH 5.5): -11.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 394 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 142.2±7.0 dyne/cm
Molar Volume: 326.4±7.0 cm3

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