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Search term: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(NCCS)nc1=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 2'-Deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate) | C11H18N3O7PS

2'-Deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)

  • Molecular FormulaC11H18N3O7PS
  • Average mass367.315 Da
  • Monoisotopic mass367.060303 Da
  • ChemSpider ID59051749

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-Deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
2'-Desoxy-N-(2-sulfanylethyl)cytidin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2'-Désoxy-N-(2-sulfanyléthyl)cytidine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Cytidine, 2'-deoxy-N-(2-mercaptoethyl)-, 5'-(dihydrogen phosphate) [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 643.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 343.0±34.3 °C
Index of Refraction: 1.718
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -5.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 84.5±7.0 dyne/cm
Molar Volume: 201.4±7.0 cm3

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