1-Methyl Xanthine-d3

CAT: 0024-sc-206176Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-206176Size:1 mg

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CAS Number

109987-37-3

Chemical Information

CID 45039929

CAS Number	109987-37-3
PubChem CID	45039929
IUPAC Name	1-(trideuteriomethyl)purine-2,6-dione
Molecular Formula	C6H4N4O2
Molecular Weight	167.14
XLogP	-0.6
Topological Polar Surface Area	74.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	366

SMILES

[2H]C([2H])([2H])N1C(=O)C2=NC=NC2=NC1=O

InChI

InChI=1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3/i1D3

InChIKey

SNXCZWZKBPOLIM-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 109987-37-3

CID: 45039929

Formula: C6H4N4O2

MW: 167.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.14
XLogP3	-0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	167.05225562
Monoisotopic Mass	167.05225562
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	366
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

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