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Theophylline-[d6]

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General Information
Catalog: BLP-012615
CAS: 117490-39-8
Molecular Formula: C7H2D6N4O2
Molecular Weight: 186.20

Chemical Structure

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