ChemSpider 2D Image | Methyl 5-{6-[(3-chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}-4-pentynoate | C26H27ClN6O5

Methyl 5-{6-[(3-chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}-4-pentynoate

  • Molecular FormulaC26H27ClN6O5
  • Average mass538.983 Da
  • Monoisotopic mass538.173157 Da
  • ChemSpider ID24641173

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Pentynoic acid, 5-[6-[[(3-chlorophenyl)methyl]amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-[(methylamino)carbonyl]bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl]-, methyl ester [ACD/Index Name]
5-{6-[(3-Chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(méthylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}-4-pentynoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{6-[(3-chlorobenzyl)amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}-4-pentynoate [ACD/IUPAC Name]
Methyl-5-{6-[(3-chlorbenzyl)amino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-2-yl}-4-pentinoat [German] [ACD/IUPAC Name]

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: 1.719
Molar Refractivity: 138.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.04
ACD/KOC (pH 5.5): 181.37
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.04
ACD/KOC (pH 7.4): 181.38
Polar Surface Area: 151 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 350.8±7.0 cm3

Click to predict properties on the Chemicalize site


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