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Application Area
Environmental
Environmental

Stable isotope-labeled compounds are used as environmental pollutant standards for the detection of air, water, soil, sediment and food.

Clinical diagnostic
Clinical diagnostic

In addition to treating various diseases, isotopes are used for imaging, diagnosis, and newborn screening.

Organic Chemistry
Organic Chemistry

Small molecule compounds labeled with stable isotopes can be used as chemical reference for chemical identification, qualitative, quantitative, detection, etc. Various types of NMR solvents can be used to study the structure, reaction mechanism and reaction kinetics of compounds.

Metabolic Research
Metabolic Research

Stable isotope labeling allows researchers to study metabolic pathways in vivo in a safe manner.

Theophylline-[d6]

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General Information
Catalog: BLP-012615
CAS: 117490-39-8
Molecular Formula: C7H2D6N4O2
Molecular Weight: 186.20
Chemical Structure
Theophylline-[d6]
Description Theophylline-[d6] is the labelled analogue of Theophylline. Theophylline is a methylxanthine drug which can be used in therapy for respiratory diseases such as chronic obstructive pulmonary disease and asthma.
Synonyms Theophylline D6; 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-d6; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-d6; 1,3-Dimethylxanthine-d6
IUPAC Name 1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
Related CAS 58-55-9 (unlabelled)
Isomeric SMILES [2H]C([2H])([2H])N1C2=C(C(=O)N(C1=O)C([2H])([2H])[2H])NC=N2
Canonical SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,2D3
InChI Key ZFXYFBGIUFBOJW-WFGJKAKNSA-N
Boiling Point 454.1±37.0 °C at 760 mmHg
Melting Point >257°C (dec.)
Purity 98% by HPLC; 99% atom D
Density 1.5±0.1 g/cm3
Solubility Soluble in DMSO, Methanol
Appearance White to Off-white Solid
Storage Store at -20°C
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