Found 33 results

Search term: MF = 'C_{27}H_{29}ClN_{6}O_{5}'
ChemSpider 2D Image | 4-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-2-methoxybenzoic acid | C27H29ClN6O5

4-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-2-methoxybenzoic acid

  • Molecular FormulaC27H29ClN6O5
  • Average mass553.009 Da
  • Monoisotopic mass552.188782 Da
  • ChemSpider ID58992346

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-chlorbenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-2-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-({8-[(3R)-3-amino-1-pipéridinyl]-7-(2-chlorobenzyl)-3-méthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl}méthyl)-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[8-[(3R)-3-amino-1-piperidinyl]-7-[(2-chlorophenyl)methyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-1-yl]methyl]-2-methoxy- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 792.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.1±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 144.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.43
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.53
Polar Surface Area: 134 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 371.8±7.0 cm3

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