Found 1 result

Search term: 31130439 (Found by CSID)
ChemSpider 2D Image | Methyl (2R,3R,3aS,4aR,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,5-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate | C18H23N5O9

Methyl (2R,3R,3aS,4aR,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,5-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate

  • Molecular FormulaC18H23N5O9
  • Average mass453.403 Da
  • Monoisotopic mass453.149567 Da
  • ChemSpider ID31130439

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R,3aS,4aR,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-4a,5,5-trihydroxy-3-méthoxydécahydrofuro[3,2-b]pyrano[2,3-e]pyrane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (2R,3R,3aS,4aR,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,5-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3R,3aS,4aR,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,5-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylat [German] [ACD/IUPAC Name]
9'-deoxy-8',8'-dihydroxyherbicidin B

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

Density: 2.0±0.1 g/cm3
Boiling Point: 747.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.0±35.7 °C
Index of Refraction: 1.797
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 71.92
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.14
Polar Surface Area: 194 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 87.6±7.0 dyne/cm
Molar Volume: 231.8±7.0 cm3

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