ChemSpider 2D Image | 2-Amino-4-({[5-(6-amino-2-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid | C15H22N6O5S

2-Amino-4-({[5-(6-amino-2-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID24624047
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

2-Amino-4-({[5-(6-amino-2-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid [ACD/IUPAC Name]
2-Amino-4-({[5-(6-amino-2-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-({[5-(6-amino-2-méthyl-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyl}sulfanyl)butanoïque [French] [ACD/IUPAC Name]
Adenosine, 5'-S-(3-amino-3-carboxypropyl)-2-methyl-5'-thio- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 703.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.1±35.7 °C
Index of Refraction: 1.812
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 87.2±7.0 dyne/cm
Molar Volume: 216.2±7.0 cm3

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