ChemSpider 2D Image | (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide | C30H38N8O15P2

(4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide

  • Molecular FormulaC30H38N8O15P2
  • Average mass812.615 Da
  • Monoisotopic mass812.193176 Da
  • ChemSpider ID25057996

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide
{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
  • Miscellaneous

    • Chemical Class:

      A nicotinamide dinucleotide comprising NADH having an (<stereo>S</stereo>)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. ChEBI CHEBI:44608
      A nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. ChEBI CHEBI:44608

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1153.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.4±3.0 kJ/mol
Flash Point: 651.6±37.1 °C
Index of Refraction: 1.789
Molar Refractivity: 178.5±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -2.66
ACD/LogD (pH 5.5): -7.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 367 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 100.4±7.0 dyne/cm
Molar Volume: 421.8±7.0 cm3

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