ChemSpider 2D Image | 8-[(3R)-3-Amino-1-piperidinyl]-7-[(4,4,4-~2~H_3_)-2-butyn-1-yl]-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-3,7-dihydro-1H-purine-2,6-dione | C25H25D3N8O2

8-[(3R)-3-Amino-1-piperidinyl]-7-[(4,4,4-2H3)-2-butyn-1-yl]-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H25D3N8O2
  • Average mass475.561 Da
  • Monoisotopic mass475.252350 Da
  • ChemSpider ID48059991

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-2,6-dione, 8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl-4,4,4-d3)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- [ACD/Index Name]
8-[(3R)-3-Amino-1-piperidinyl]-7-[(4,4,4-2H3)-2-butin-1-yl]-3-methyl-1-[(4-methyl-2-chinazolinyl)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3R)-3-Amino-1-piperidinyl]-7-[(4,4,4-2H3)-2-butyn-1-yl]-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(3R)-3-Amino-1-pipéridinyl]-7-[(4,4,4-2H3)-2-butyn-1-yl]-3-méthyl-1-[(4-méthyl-2-quinazolinyl)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1398044-48-8 [RN]
668270-12-0 [RN]
linagliptin labeled-d3
MFCD14635356 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.7±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 133.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 113 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 338.0±7.0 cm3

Click to predict properties on the Chemicalize site


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