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Theophylline-13C2d6

CAT: 0572-TRC-T343854-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T343854-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1782458-84-7
Synonyms
3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-13C2d6; 3,7-Dihydro-1,3-dimethyl- 1H-purine-2,6-dione-13C2d6; 1,3-Dimethylxanthine-13C2d6; Accurbron-13C2d6; Aerobin-13C2d6; Armophylline-13C2d6; Asmax-13C2d6; Bronkodyl-13C2d6; Theophyl-13C2d6; Theoplus-13C2d6; Theostat-13C2d6; Unifyl-13C2d6; Unilong-13C2d6; Xanthium-13C2d6;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C1C2=C(N=CN2)N([13C]([2H])([2H])[2H])C(N1[13C]([2H])([2H])[2H])=O
Molecular Formula
C513C2H2D6N4O2
Molecular Weight
188.19
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Theophylline-13C2d6
CAS Number1782458-84-7
PubChem CID76973724
IUPAC Name1,3-bis(trideuterio(113C)methyl)-7H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight188.19
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][13C]([2H])([2H])N1C2=C(C(=O)N(C1=O)[13C]([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)/i1+1D3,2+1D3
InChIKey
ZFXYFBGIUFBOJW-KLFIIISESA-N
Chemical Structure
2D Structure
2D structure of Theophylline-13C2d6
CAS: 1782458-84-7
CID: 76973724
Formula: C7H8N4O2
MW: 188.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.19
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass188.10909566
Monoisotopic Mass188.10909566
Topological Polar Surface Area69.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count8
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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