ChemSpider 2D Image | 1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,7-dihydro-4-hydroxy-2-imino-7-[(3xi)-beta-D-erythro-pentofuranosyl]- | C12H13N5O5

1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,7-dihydro-4-hydroxy-2-imino-7-[(3ξ)-β-D-erythro-pentofuranosyl]-

  • Molecular FormulaC12H13N5O5
  • Average mass307.262 Da
  • Monoisotopic mass307.091675 Da
  • ChemSpider ID21431119

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,7-dihydro-4-hydroxy-2-imino-7-[(3ξ)-β-D-erythro-pentofuranosyl]-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 736.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.1±35.7 °C
Index of Refraction: 1.886
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 108.5±7.0 dyne/cm
Molar Volume: 149.7±7.0 cm3

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