ChemSpider 2D Image | 9-{5-O-[{[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a
mine | C27H42N7O13P

9-{5-O-[{[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]-β-D-arabinofuranosyl}-9H-purin-6-a mine

  • Molecular FormulaC27H42N7O13P
  • Average mass703.635 Da
  • Monoisotopic mass703.257813 Da
  • ChemSpider ID169337
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

9-{5-O-[{[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]-β-D-arabinofuranosyl}-9H-purin-6-a min [German] [ACD/IUPAC Name]
9-{5-O-[{[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]-β-D-arabinofuranosyl}-9H-purin-6-a mine [ACD/IUPAC Name]
9-{5-O-[{[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-Butyl-4a,7-dihydroxy-6,8-bis(méthylamino)-4-oxodécahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]-β-D-arabinofuranosyl}-9H-purin-6-a mine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[(4aR,5aR,6S,7R,8R,9S,9aS,10aS)-2-butyldecahydro-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxo-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy]hydroxyphosphinyl]-β-D-arabinofuranos yl]- [ACD/Index Name]
118428-06-1 [RN]
trospectinomycin 6-(5/'-adenylate)
Trospectinomycin 6-(5'-adenylate)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 979.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 546.3±37.1 °C
Index of Refraction: 1.774
Molar Refractivity: 154.0±0.5 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 294 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 87.1±7.0 dyne/cm
Molar Volume: 369.1±7.0 cm3

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