Found 1 result

Search term: InChIKey=NIMLOKNRDJCYPO-HZPYULPISA-N (Found by InChIKey (skeleton match))

ChemSpider 2D Image | cyclic N(6)-threonylcarbamoyladenosine | C15H18N6O7

cyclic N(6)-threonylcarbamoyladenosine

  • Molecular FormulaC15H18N6O7
  • Average mass394.339 Da
  • Monoisotopic mass394.123688 Da
  • ChemSpider ID28533655
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Adenosine, N-[(4S)-4,5-dihydro-4-[(1R)-1-hydroxyethyl]-5-oxo-2-oxazolyl]- [ACD/Index Name]
cyclic N(6)-threonylcarbamoyladenosine
N-{(4S)-4-[(1R)-1-Hydroxyethyl]-5-oxo-4,5-dihydro-1,3-oxazol-2-yl}adenosin [German] [ACD/IUPAC Name]
N-{(4S)-4-[(1R)-1-Hydroxyethyl]-5-oxo-4,5-dihydro-1,3-oxazol-2-yl}adenosine [ACD/IUPAC Name]
N-{(4S)-4-[(1R)-1-Hydroxyéthyl]-5-oxo-4,5-dihydro-1,3-oxazol-2-yl}adénosine [French] [ACD/IUPAC Name]
Ct 6 A
cyclic N(6)-(L-threonylcarbamoyl)adenosine
cyclic t(6)A
cyclic threonylcarbamoyladenosine
  • Miscellaneous
    • Chemical Class:

      An oxazolidinone that is the <element>N</element><smallsup>6</smallsup>-(4<stereo>S</stereo>)-4-[(1<stereo>R</stereo>)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of <element>N</element><smallsup>6</smallsup>-threonylcarbamoyladenosine. ChEBI CHEBI:71559
      An oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. ChEBI CHEBI:71559

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

Density: 2.0±0.1 g/cm3
Boiling Point: 728.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.4±35.7 °C
Index of Refraction: 1.870
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 184 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 97.9±7.0 dyne/cm
Molar Volume: 192.8±7.0 cm3

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