Found 1 result

Search term: VCBOOPKKNOXUFP-WANRRHMFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-({6-[(3-Chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}ethynyl)benzenesulfonic acid | C28H25ClN6O6S

4-({6-[(3-Chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}ethynyl)benzenesulfonic acid

  • Molecular FormulaC28H25ClN6O6S
  • Average mass609.053 Da
  • Monoisotopic mass608.124451 Da
  • ChemSpider ID30830085

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-({6-[(3-Chlorbenzyl)amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}ethinyl)benzolsulfonsäure [German] [ACD/IUPAC Name]
4-({6-[(3-Chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}ethynyl)benzenesulfonic acid [ACD/IUPAC Name]
Acide 4-({6-[(3-chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(méthylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}éthynyl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-[2-[6-[[(3-chlorophenyl)methyl]amino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(methylamino)carbonyl]bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl]ethynyl]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.772
Molar Refractivity: 153.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 73.4±7.0 dyne/cm
Molar Volume: 368.9±7.0 cm3

Click to predict properties on the Chemicalize site


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