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Caffeine-d3 (1-methyl-d3)

CAT: 0572-TRC-C080104-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C080104-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26351-03-1
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C(N(C)C1=C2N(C)C=N1)N(C([2H])([2H])[2H])C2=O
Molecular Formula
C8H7D3N4O2
Molecular Weight
197.2
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i3D3
Additionnal Information
IUPAC name: 3,7-dihydro-3,7-dimethyl-1-(methyl-d3)-1H-purine-2,6-dione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,7-Dimethyl-1-(trideuteriomethyl)purine-2,6-dione

Caffeine-D3 is a deuterated compound.

CAS Number26351-03-1
PubChem CID13001298
IUPAC Name3,7-dimethyl-1-(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight197.21
XLogP-0.1
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity293
SMILES
[2H]C([2H])([2H])N1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i3D3
InChIKey
RYYVLZVUVIJVGH-HPRDVNIFSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dimethyl-1-(trideuteriomethyl)purine-2,6-dione
CAS: 26351-03-1
CID: 13001298
Formula: C8H10N4O2
MW: 197.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.21
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass197.09920581
Monoisotopic Mass197.09920581
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
Isotope Atom Count3
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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