ChemSpider 2D Image | 5-(3-Cyano-2-imino-7,7-dimethyl-5-oxo-1,2,5,6,7,8-hexahydro-4-quinolinyl)-1-(3,5-di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone | C25H27N5O8

5-(3-Cyano-2-imino-7,7-dimethyl-5-oxo-1,2,5,6,7,8-hexahydro-4-quinolinyl)-1-(3,5-di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone

  • Molecular FormulaC25H27N5O8
  • Average mass525.511 Da
  • Monoisotopic mass525.185974 Da
  • ChemSpider ID57262680

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 5-(3-cyano-1,2,5,6,7,8-hexahydro-2-imino-7,7-dimethyl-5-oxo-4-quinolinyl)-1-(3,5-di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-hydroxy- [ACD/Index Name]
5-(3-Cyan-2-imino-7,7-dimethyl-5-oxo-1,2,5,6,7,8-hexahydro-4-chinolinyl)-1-(3,5-di-O-acetyl-2-desoxy-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-(3-Cyano-2-imino-7,7-diméthyl-5-oxo-1,2,5,6,7,8-hexahydro-4-quinoléinyl)-1-(3,5-di-O-acétyl-2-désoxy-β-D-érythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-(3-Cyano-2-imino-7,7-dimethyl-5-oxo-1,2,5,6,7,8-hexahydro-4-quinolinyl)-1-(3,5-di-O-acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-hydroxy-2(1H)-pyrimidinone [ACD/IUPAC Name]
((2R,3S,5R)-3-ACETOXY-5-(5-(2-AMINO-3-CYANO-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-4-YL)-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 277.3±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 341.9±7.0 cm3

Click to predict properties on the Chemicalize site


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