ChemSpider 2D Image | [(1R,2R,4S)-2-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-4-(phosphonooxy)cyclobutyl]methyl dihydrogen phosphate | C11H16ClN5O8P2

[(1R,2R,4S)-2-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-4-(phosphonooxy)cyclobutyl]methyl dihydrogen phosphate

  • Molecular FormulaC11H16ClN5O8P2
  • Average mass443.674 Da
  • Monoisotopic mass443.016266 Da
  • ChemSpider ID23237960

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

[(1R,2R,4S)-2-[2-Chlor-6-(methylamino)-9H-purin-9-yl]-4-(phosphonooxy)cyclobutyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(1R,2R,4S)-2-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-4-(phosphonooxy)cyclobutyl]methyl dihydrogen phosphate [ACD/IUPAC Name]
Cyclobutanemethanol, 2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-(phosphonooxy)-, dihydrogen phosphate (ester), (1R,2R,4S)- [ACD/Index Name]
Dihydrogénophosphate de [(1R,2R,4S)-2-[2-chloro-6-(méthylamino)-9H-purin-9-yl]-4-(phosphonooxy)cyclobutyl]méthyle [French] [ACD/IUPAC Name]
CHEMBL352744
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL352744/
Phosphoric acid mono-[3-(2-chloro-6-methylamino-purin-9-yl)-2-phosphonooxymethyl-cyclobutyl] ester

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

Density: 2.2±0.1 g/cm3
Boiling Point: 768.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 418.7±35.7 °C
Index of Refraction: 1.831
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -6.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 123.7±7.0 dyne/cm
Molar Volume: 199.7±7.0 cm3

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