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Theophylline-D6

CAT: 0572-TRC-T343853-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T343853-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117490-39-8
Synonyms
Theophylline-d6
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])N1C(=O)N(c2nc[nH]c2C1=O)C([2H])([2H])[2H]
Molecular Formula
C7 2H6 H2 N4 O2
Molecular Weight
186.2
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
Additionnal Information
IUPAC name: 1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,3-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS Number117490-39-8
PubChem CID16120411
IUPAC Name1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight186.20
XLogP0
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
SMILES
[2H]C([2H])([2H])N1C2=C(C(=O)N(C1=O)C([2H])([2H])[2H])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
InChIKey
ZFXYFBGIUFBOJW-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 117490-39-8
CID: 16120411
Formula: C7H8N4O2
MW: 186.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.20
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass186.10238599
Monoisotopic Mass186.10238599
Topological Polar Surface Area69.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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