ChemSpider 2D Image | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-3,4-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate | C21H31N7O14P2

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

  • Molecular FormulaC21H31N7O14P2
  • Average mass667.457 Da
  • Monoisotopic mass667.140442 Da
  • ChemSpider ID148045

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,4,5,6-Tetrahydronicotinamide adenine dinucleotide
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
31172-31-3 [RN]
Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 1,4,5,6-tetrahydro-1-β-D- ribofuranosyl-3-pyridinecarboxamide
NAd
NaH [Formula]
NaI
NAJ
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1071.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.6±3.0 kJ/mol
Flash Point: 601.9±37.1 °C
Index of Refraction: 1.845
Molar Refractivity: 135.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.81
ACD/LogD (pH 5.5): -8.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 337 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 126.9±7.0 dyne/cm
Molar Volume: 305.2±7.0 cm3

Click to predict properties on the Chemicalize site


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