ChemSpider 2D Image | 9-(5-O-{9-[(16alpha,17alpha)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl]nonanoyl}-alpha-L-arabinofuranosyl)-9H-purin-6-amine | C37H51N5O7

9-(5-O-{9-[(16α,17α)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl]nonanoyl}-α-L-arabinofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC37H51N5O7
  • Average mass677.830 Da
  • Monoisotopic mass677.378845 Da
  • ChemSpider ID26329696

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

9-(5-O-{9-[(16α,17α)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl]nonanoyl}-α-L-arabinofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(5-O-{9-[(16α,17α)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl]nonanoyl}-α-L-arabinofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(5-O-{9-[(16α,17α)-3,17-Dihydroxyestra-1(10),2,4-trién-16-yl]nonanoyl}-α-L-arabinofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[9-[(16α,17α)-3,17-dihydroxyestra-1(10),2,4-trien-16-yl]-1-oxononyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl]nonanoate
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]nonanoate

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

EM-1745 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 894.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 494.9±37.1 °C
Index of Refraction: 1.714
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12057.55
ACD/KOC (pH 5.5): 28744.81
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12472.36
ACD/KOC (pH 7.4): 29733.70
Polar Surface Area: 186 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 452.7±7.0 cm3

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