ChemSpider 2D Image | (3aS,4S,6aR)-4-(5-{1-[4-(6-Amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | C21H30N10OS

(3aS,4S,6aR)-4-(5-{1-[4-(6-Amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

  • Molecular FormulaC21H30N10OS
  • Average mass470.594 Da
  • Monoisotopic mass470.232483 Da
  • ChemSpider ID35035042

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4S,6aR)-4-(5-{1-[4-(6-Amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,4S,6aR)-4-(5-{1-[4-(6-Amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one [ACD/IUPAC Name]
(3aS,4S,6aR)-4-(5-{1-[4-(6-Amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tétrahydro-1H-thiéno[3,4-d]imidazol-2(3H)-one [French] [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazol-2(3H)-one, 4-[5-[1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl]pentyl]tetrahydro-, (3aS,4S,6aR)- [ACD/Index Name]
32G

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.819
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 32.99
ACD/KOC (pH 5.5): 408.91
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.65
ACD/KOC (pH 7.4): 466.75
Polar Surface Area: 167 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 76.5±7.0 dyne/cm
Molar Volume: 290.9±7.0 cm3

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