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Search term: Nc1nc(=O)n(cc1C#Cc1ccc(cc1)C#C)[C@H]1CC[C@@H](COP(O)(O)=O)O1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | [(2S,5R)-5-{4-Amino-5-[(4-ethynylphenyl)ethynyl]-2-oxo-1(2H)-pyrimidinyl}tetrahydro-2-furanyl]methyl dihydrogen phosphate | C19H18N3O6P

[(2S,5R)-5-{4-Amino-5-[(4-ethynylphenyl)ethynyl]-2-oxo-1(2H)-pyrimidinyl}tetrahydro-2-furanyl]methyl dihydrogen phosphate

  • Molecular FormulaC19H18N3O6P
  • Average mass415.336 Da
  • Monoisotopic mass415.093323 Da
  • ChemSpider ID59051479

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,5R)-5-{4-Amino-5-[(4-ethinylphenyl)ethinyl]-2-oxo-1(2H)-pyrimidinyl}tetrahydro-2-furanyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(2S,5R)-5-{4-Amino-5-[(4-ethynylphenyl)ethynyl]-2-oxo-1(2H)-pyrimidinyl}tetrahydro-2-furanyl]methyl dihydrogen phosphate [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 4-amino-5-[2-(4-ethynylphenyl)ethynyl]-1-[(2R,5S)-tetrahydro-5-[(phosphonooxy)methyl]-2-furanyl]- [ACD/Index Name]
Dihydrogénophosphate de [(2S,5R)-5-{4-amino-5-[(4-éthynylphényl)éthynyl]-2-oxo-1(2H)-pyrimidinyl}tétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 641.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 63.8±7.0 dyne/cm
Molar Volume: 286.7±7.0 cm3

Click to predict properties on the Chemicalize site


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