Caffeine-d3

CAT: 0926-BBA35103-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BBA35103-02Size:5 mg

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CAS Number

26351-03-1

MDL Number

MFCD06656357

Smiles

CN1C2=NC=[N+] (C2C (=O) N (C1=O) C) C

Molecular Formula

C8H11N4O2+

Molecular Weight

198.22 g/mol

Controlled

Chemical Information

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

Caffeine-D3 is a deuterated compound.

CAS Number	26351-03-1
PubChem CID	13001298
IUPAC Name	3,7-dimethyl-1-(trideuteriomethyl)purine-2,6-dione
Molecular Formula	C8H10N4O2
Molecular Weight	197.21
XLogP	-0.1
Topological Polar Surface Area	58.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	293

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

CAS: 26351-03-1

CID: 13001298

Formula: C8H10N4O2

MW: 197.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.21
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	197.09920581
Monoisotopic Mass	197.09920581
Topological Polar Surface Area	58.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	293
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-C01065-01	Caffeine-d3
CS-O-48399	Caffeine-13C, d3
TRC-C801021-25MG	Caffeine-d3 (7-methyl-d3)
TRC-C080104-5MG	Caffeine-d3 (1-methyl-d3)
RM-C010603-01	Caffeine-d3 (controlled substance)
AR-C05715-01	Caffeine Impurity 3-13C-d3
N2379-20	Caffeine