Found 33 results

Search term: MF = 'C_{27}H_{29}ClN_{6}O_{5}'
ChemSpider 2D Image | Methyl 6-{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}-5-hexynoate | C27H29ClN6O5

Methyl 6-{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}-5-hexynoate

  • Molecular FormulaC27H29ClN6O5
  • Average mass553.009 Da
  • Monoisotopic mass552.188782 Da
  • ChemSpider ID23315580

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5-Hexynoic acid, 6-[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]-, methyl ester [ACD/Index Name]
6-{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}-5-hexynoate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-{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}-5-hexynoate [ACD/IUPAC Name]
methyl 6-{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}hex-5-ynoate
Methyl-6-{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}-5-hexinoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL436649/
methyl 6-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hexan-2-yl)-9H-purin-2-yl)hex-5-ynoate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.27
ACD/KOC (pH 5.5): 256.25
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 256.27
Polar Surface Area: 151 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 366.8±7.0 cm3

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