ChemSpider 2D Image | (2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.0~2,4~]oct-6-ylamino]-9H-purin-9-yl}tetrahydro-2-furanyl methylcarbamate | C18H22N6O5S

(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.02,4]oct-6-ylamino]-9H-purin-9-yl}tetrahydro-2-furanyl methylcarbamate

  • Molecular FormulaC18H22N6O5S
  • Average mass434.470 Da
  • Monoisotopic mass434.137238 Da
  • ChemSpider ID28477231

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.02,4]oct-6-ylamino]-9H-purin-9-yl}tetrahydro-2-furanyl methylcarbamate [ACD/IUPAC Name]
(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.02,4]oct-6-ylamino]-9H-purin-9-yl}tetrahydro-2-furanyl-methylcarbamat [German] [ACD/IUPAC Name]
2,3,4-Furantriol, tetrahydro-5-[6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.02,4]oct-6-ylamino]-9H-purin-9-yl]-, 2-(methylcarbamate), (2R,3S,4R,5R)- [ACD/Index Name]
Méthylcarbamate de (2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(1S,5S,6S)-3-thiatricyclo[3.2.1.02,4]oct-6-ylamino]-9H-purin-9-yl}tétrahydro-2-furanyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL279161/

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.007
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.33
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.87
Polar Surface Area: 169 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 103.8±7.0 dyne/cm
Molar Volume: 203.9±7.0 cm3

Click to predict properties on the Chemicalize site


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