ChemSpider 2D Image | Methotrexate-d3 | C20H19D3N8O5

Methotrexate-d3

  • Molecular FormulaC20H19D3N8O5
  • Average mass457.458 Da
  • Monoisotopic mass457.190155 Da
  • ChemSpider ID9071017

  • 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

432545-63-6 [RN]
Acide N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl][(2H3)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methyl-d3-amino]benzoyl]- [ACD/Index Name]
Methotrexate-d3
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl][(2H3)methyl]amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl][(2H3)methyl]amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
459147-39-8 [RN]
L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methyl-d3-amino]benzoyl]- (9CI)
N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methyl-d3-amino]benzoyl]-L-glutamic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.738
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): -3.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 211 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 96.5±3.0 dyne/cm
    Molar Volume: 295.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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