ChemSpider 2D Image | N~2~-{2-[4-(2-Carboxyethyl)phenyl]ethyl}-9-(D-ribofuranosyl)-9H-purine-2,6-diamine | C21H26N6O6

N2-{2-[4-(2-Carboxyethyl)phenyl]ethyl}-9-(D-ribofuranosyl)-9H-purine-2,6-diamine

  • Molecular FormulaC21H26N6O6
  • Average mass458.468 Da
  • Monoisotopic mass458.191376 Da
  • ChemSpider ID23175879

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

9H-Purine-2,6-diamine, N2-[2-[4-(2-carboxyethyl)phenyl]ethyl]-9-D-ribofuranosyl- [ACD/Index Name]
N2-{2-[4-(2-Carboxyethyl)phenyl]ethyl}-9-(D-ribofuranosyl)-9H-purin-2,6-diamin [German] [ACD/IUPAC Name]
N2-{2-[4-(2-Carboxyethyl)phenyl]ethyl}-9-(D-ribofuranosyl)-9H-purine-2,6-diamine [ACD/IUPAC Name]
N2-{2-[4-(2-Carboxyéthyl)phényl]éthyl}-9-(D-ribofuranosyl)-9H-purine-2,6-diamine [French] [ACD/IUPAC Name]
3-(4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid
3-{4-[2-({6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 861.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 475.0±37.1 °C
Index of Refraction: 1.755
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.60
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 76.1±7.0 dyne/cm
Molar Volume: 275.6±7.0 cm3

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