ChemSpider 2D Image | 8-[(3R)-3-Amino-1-piperidinyl]-7-[(4-~13~C,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 | C2413CH25D3N8O2

8-[(3R)-3-Amino-1-piperidinyl]-7-[(4-13C,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 FormulaC2413CH25D3N8O2
  • Average mass476.553 Da
  • Monoisotopic mass476.255707 Da
  • ChemSpider ID58793439

  • 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-4-13C-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-[(4-13C,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-[(4-13C,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-[(4-13C,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]
1398044-43-3 [RN]
668270-12-0 [RN]
Linagliptin [INN] [USAN] [Wiki]
linagliptin labeled-13cd3
MFCD30179557

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.717
    Molar Refractivity: 133.1±0.5 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    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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