Found 1 result

Search term: 78443145 (Found by CSID)
ChemSpider 2D Image | Methyl (2R,3S,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,6-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate | C18H23N5O9

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

  • Molecular FormulaC18H23N5O9
  • Average mass453.403 Da
  • Monoisotopic mass453.149567 Da
  • ChemSpider ID78443145

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3S,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-4a,5,6-trihydroxy-3-méthoxydécahydrofuro[3,2-b]pyrano[2,3-e]pyrane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(6,10-anhydro-5-deoxy-11-methyl-2-O-methyl-α-D-arabino-α-L-galacto-undec-7-ulopyranosefuranuronosyl)- [ACD/Index Name]
Methyl (2R,3S,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,6-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3S,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-4a,5,6-trihydroxy-3-methoxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylat [German] [ACD/IUPAC Name]
Herbicidin 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: 746.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.3±35.7 °C
Index of Refraction: 1.817
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 93.97
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 96.95
Polar Surface Area: 194 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 88.4±7.0 dyne/cm
Molar Volume: 226.4±7.0 cm3

Click to predict properties on the Chemicalize site


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