ChemSpider 2D Image | (S)-2-Amino-4-(((2s,3s,4r,5r)-5-(6-(3-Chlorobenzylamino)-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)methylthio)butanoic Acid | C21H25ClN6O5S

(S)-2-Amino-4-(((2s,3s,4r,5r)-5-(6-(3-Chlorobenzylamino)-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)methylthio)butanoic Acid

  • Molecular FormulaC21H25ClN6O5S
  • Average mass508.978 Da
  • Monoisotopic mass508.129578 Da
  • ChemSpider ID25057406

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorbenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid [ACD/IUPAC Name]
(S)-2-Amino-4-(((2s,3s,4r,5r)-5-(6-(3-Chlorobenzylamino)-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)methylthio)butanoic Acid
Acide (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytétrahydro-2-furanyl]méthyl}sulfanyl)butanoïque [French] [ACD/IUPAC Name]
Adenosine, 5'-S-[(3S)-3-amino-3-carboxypropyl]-N-[(3-chlorophenyl)methyl]-5'-thio- [ACD/Index Name]
36A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 828.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 454.7±37.1 °C
Index of Refraction: 1.761
Molar Refractivity: 124.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 74.2±7.0 dyne/cm
Molar Volume: 302.0±7.0 cm3

Click to predict properties on the Chemicalize site


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