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Caffeine-d9

CAT: 0926-XCA23885-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-XCA23885-01Size:2 mg
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CAS Number
72238-85-8
MDL Number
MFCD06658615
Smiles
CN1C=NC2=C1C (=O) N (C (=O) N2C) C
Molecular Formula
C8H10N4O2
Molecular Weight
203.25 g/mol
Controlled
Yes

Chemical Information

1,3,7-Tris((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione

Caffeine-d9 is a deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. It has a role as an adenosine receptor antagonist. It is an oxopurine and a deuterated compound.

CAS Number72238-85-8
PubChem CID13001304
IUPAC Name1,3,7-tris(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight203.25
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=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3,2D3,3D3
InChIKey
RYYVLZVUVIJVGH-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of 1,3,7-Tris((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 72238-85-8
CID: 13001304
Formula: C8H10N4O2
MW: 203.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.25
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass203.13686629
Monoisotopic Mass203.13686629
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
Isotope Atom Count9
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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Alternative Products

CatalogName
AR-C01066-01Caffeine-d9
C0110-02Caffeine-d9 (3,7-Dihydro-1,3,7-trimethyl-d9-1H-purine-2,6-dione, Oxopurine-d9, Coffeine-d9)
TB0470Caffeine

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