ChemSpider 2D Image | (2R,3S)-3-[(6-{[(4,6-Dimethyl-3-pyridinyl)methyl]amino}-9-isopropyl-9H-purin-2-yl)amino]-2-pentanol | C21H31N7O

(2R,3S)-3-[(6-{[(4,6-Dimethyl-3-pyridinyl)methyl]amino}-9-isopropyl-9H-purin-2-yl)amino]-2-pentanol

  • Molecular FormulaC21H31N7O
  • Average mass397.517 Da
  • Monoisotopic mass397.259003 Da
  • ChemSpider ID34957698

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-[(6-{[(4,6-Dimethyl-3-pyridinyl)methyl]amino}-9-isopropyl-9H-purin-2-yl)amino]-2-pentanol [German] [ACD/IUPAC Name]
(2R,3S)-3-[(6-{[(4,6-Dimethyl-3-pyridinyl)methyl]amino}-9-isopropyl-9H-purin-2-yl)amino]-2-pentanol [ACD/IUPAC Name]
(2R,3S)-3-[(6-{[(4,6-Diméthyl-3-pyridinyl)méthyl]amino}-9-isopropyl-9H-purin-2-yl)amino]-2-pentanol [French] [ACD/IUPAC Name]
1070790-89-4 [RN]
2-Pentanol, 3-[[6-[[(4,6-dimethyl-3-pyridinyl)methyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-, (2R,3S)- [ACD/Index Name]
Cyc-065
CYC065
US8592581, 66

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

YET2XNU791 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 113.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 132.40
ACD/KOC (pH 5.5): 661.98
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 861.26
ACD/KOC (pH 7.4): 4306.09
Polar Surface Area: 101 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 316.0±7.0 cm3

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