ChemSpider 2D Image | 9-{5-O-[{[{[(3'R,4'S,5'R,7R)-3-Carbamoyl-3',4'-dihydroxy-4',5'-dihydro-3'H-spiro[1-azabicyclo[4.1.0]hepta-2,5-diene-7,2'-furan]-5'-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-phosphono -alpha-D-ribofuranosyl}-9H-purin-6-amine | C21H28N7O17P3

9-{5-O-[{[{[(3'R,4'S,5'R,7R)-3-Carbamoyl-3',4'-dihydroxy-4',5'-dihydro-3'H-spiro[1-azabicyclo[4.1.0]hepta-2,5-diene-7,2'-furan]-5'-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-phosphono -α-D-ribofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC21H28N7O17P3
  • Average mass743.405 Da
  • Monoisotopic mass743.075439 Da
  • ChemSpider ID20572433

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

9-{5-O-[{[{[(3'R,4'S,5'R,7R)-3-Carbamoyl-3',4'-dihydroxy-4',5'-dihydro-3'H-spiro[1-azabicyclo[4.1.0]hepta-2,5-diene-7,2'-furan]-5'-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-phosphono ;-α-D-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(3'R,4'S,5'R,7R)-3-(aminocarbonyl)-4',5'-dihydro-3',4'-dihydroxyspiro[1-azabicyclo[4.1.0]hepta-2,5-diene-7,2'(3'H)-furan]-5'-yl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosp ;hinyl]-2-O-phosphono-α-D-ribofuranosyl]- [ACD/Index Name]
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1210.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.3±3.0 kJ/mol
Flash Point: 685.8±37.1 °C
Index of Refraction: 1.924
Molar Refractivity: 143.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -6.29
ACD/LogD (pH 5.5): -12.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 393 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 165.2±7.0 dyne/cm
Molar Volume: 303.3±7.0 cm3

Click to predict properties on the Chemicalize site


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