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Search term: CCc1cn(nn1)[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 2'-Deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) | C14H19N8O6P

2'-Deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)

  • Molecular FormulaC14H19N8O6P
  • Average mass426.324 Da
  • Monoisotopic mass426.116516 Da
  • ChemSpider ID59053638

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2'-Deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
2'-Desoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2'-Désoxy-2'-(4-éthyl-1H-1,2,3-triazol-1-yl)adénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)-, 5'-(dihydrogen phosphate) [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 849.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.3±3.0 kJ/mol
Flash Point: 467.2±37.1 °C
Index of Refraction: 1.878
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 112.7±7.0 dyne/cm
Molar Volume: 207.4±7.0 cm3

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