ChemSpider 2D Image | 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE | C16H26N5O7PS

2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

  • Molecular FormulaC16H26N5O7PS
  • Average mass463.446 Da
  • Monoisotopic mass463.129059 Da
  • ChemSpider ID25060716
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
Adenosine, N-(3-methylbutyl)-2-(methylthio)-, 5'-(dihydrogen phosphate) [ACD/Index Name]
N-(3-Methylbutyl)-2-(methylsulfanyl)adenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-2-(methylsulfanyl)adenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
N-(3-Méthylbutyl)-2-(méthylsulfanyl)adénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)purin-9-yl}oxolan-2-yl]methoxyphosphonic acid
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 808.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 442.8±37.1 °C
Index of Refraction: 1.729
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 76.8±7.0 dyne/cm
Molar Volume: 265.8±7.0 cm3

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