Caffeine d3

CAT: 0926-BBA35104-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-BBA35104-03Size:100 mg

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CAS Number

26351-04-2

MDL Number

MFCD06658593

Smiles

O=c1n (C) c (=O) n (c2c1n (cn2) C ([2H]) ([2H]) [2H]) C

Molecular Formula

C8H7D3N4O2

Molecular Weight

197.21 g/mol

Controlled

Yes

Chemical Information

3,7-Dihydro-1,3-dimethyl-7-(methyl-d3)-1H-purine-2,6-dione

CAS Number	26351-04-2
PubChem CID	13001300
IUPAC Name	1,3-dimethyl-7-(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=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3

InChIKey

RYYVLZVUVIJVGH-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 26351-04-2

CID: 13001300

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
N2379-20	Caffeine