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ChemSpider 2D Image | (2s)-2-Azanyl-4-[[(2s,3s,4r,5r)-5-[6-(Methylamino)purin-9-Yl]-3,4-Bis(Oxidanyl)oxolan-2-Yl]methylsulfanyl]butanoic Acid | C15H22N6O5S

(2s)-2-Azanyl-4-[[(2s,3s,4r,5r)-5-[6-(Methylamino)purin-9-Yl]-3,4-Bis(Oxidanyl)oxolan-2-Yl]methylsulfanyl]butanoic Acid

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID26329164
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2s)-2-Azanyl-4-[[(2s,3s,4r,5r)-5-[6-(Methylamino)purin-9-Yl]-3,4-Bis(Oxidanyl)oxolan-2-Yl]methylsulfanyl]butanoic Acid
(2S)-2-Amino-4-[({(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-Amino-4-[({(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butansäure (non-preferred name) [German] [ACD/IUPAC Name]
(S)-2-Amino-4-((((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl)thio)butanoic acid
50698-77-6 [RN]
Acide (2S)-2-amino-4-[({(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(méthylamino)-9H-purin-9-yl]tétrahydro-2-furanyl}méthyl)sulfanyl]butanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-S-[(3S)-3-amino-3-carboxypropyl]-N-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: 770.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±35.7 °C
Index of Refraction: 1.786
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 81.4±7.0 dyne/cm
Molar Volume: 224.1±7.0 cm3

Click to predict properties on the Chemicalize site