ChemSpider 2D Image | (1S,2R,5S)-5-(4-Amino-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol | C12H14N4O3

(1S,2R,5S)-5-(4-Amino-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol

  • Molecular FormulaC12H14N4O3
  • Average mass262.265 Da
  • Monoisotopic mass262.106598 Da
  • ChemSpider ID24719386

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,5S)-5-(4-Amino-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxymethyl)-3-cyclopenten-1,2-diol [German] [ACD/IUPAC Name]
(1S,2R,5S)-5-(4-Amino-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol [ACD/IUPAC Name]
(1S,2R,5S)-5-(4-Amino-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxyméthyl)-3-cyclopentène-1,2-diol [French] [ACD/IUPAC Name]
3-Cyclopentene-1,2-diol, 5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3-(hydroxymethyl)-, (1S,2R,5S)- [ACD/Index Name]
7-DEAZANEPLANOCIN A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL523572/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 340.1±31.5 °C
Index of Refraction: 1.828
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.06
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.74
Polar Surface Area: 128 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 125.6±3.0 dyne/cm
Molar Volume: 157.9±3.0 cm3

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