ChemSpider 2D Image | 2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one | C11H15N5O3

2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID24685050

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1,2-Cyclobutanedimethanol, 3-(2-amino-6-hydroxy-9H-purin-9-yl)-, (1S,2R,3R)- [ACD/Index Name]
2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxyméthyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL417272/

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

Density: 1.9±0.1 g/cm3
Boiling Point: 667.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 357.6±34.3 °C
Index of Refraction: 1.882
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 96.9±7.0 dyne/cm
Molar Volume: 137.8±7.0 cm3

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