1-Methylxanthine-d3

CAT: 0804-HY-W008449S2Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-W008449S2Size:1 mg

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Description

1-Methylxanthine-d3 is deuterated labeled 1-Methylxanthine. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP). 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].

CAS Number

1216430-61-3

UNSPSC

12352005

Target

Drug Metabolite; Endogenous Metabolite; Isotope-Labeled Compounds

Type

Isotope-Labeled Compounds

Related Pathways

Metabolic Enzyme/Protease; Others

Applications

Cancer-programmed cell death

Field of Research

Cancer

Solubility

10 mM in DMSO

Smiles

O=C(N1C([2H])([2H])[2H])NC2=C(N=CN2)C1=O

Molecular Formula

C6H3D3N4O2

Molecular Weight

169.16

References & Citations

[1]Algharrawi KH, et al. Direct conversion of theophylline to 3-methylxanthine by metabolically engineered E. coli. Microb Cell Fact. 2015 Dec 21;14:203.|[2]Youn H, et al. 1-Methylxanthine enhances the radiosensitivity of tumor cells. Int J Radiat Biol. 2009 Feb;85 (2) :167-74.|[3]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.

Shipping Conditions

Room temperature

Scientific Category

Isotope-Labeled Compounds

Clinical Information

No Development Reported

Chemical Information

1-Methyl Xanthine-d3

CAS Number	1216430-61-3
PubChem CID	71433932
IUPAC Name	1-(trideuteriomethyl)-3,7-dihydropurine-2,6-dione
Molecular Formula	C6H6N4O2
Molecular Weight	169.16
XLogP	-0.3
Topological Polar Surface Area	78.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	242

SMILES

[2H]C([2H])([2H])N1C(=O)C2=C(NC1=O)N=CN2

InChI

InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i1D3

InChIKey

MVOYJPOZRLFTCP-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 1216430-61-3

CID: 71433932

Formula: C6H6N4O2

MW: 169.16

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	169.16
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	169.06790568
Monoisotopic Mass	169.06790568
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	242
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

Related Products

Catalog	Name
HY-W008449S	1-Methylxanthine-13C, d3
HY-W017163S1	7-Methylxanthine-d3
HY-50723S1	3-Methylxanthine-d3
HY-W008449-01	1-Methylxanthine
HY-W008449R-01	1-Methylxanthine (Standard)
HY-W008449S1	1-Methylxanthine-13C4,15N3
HY-W017163-01	7-Methylxanthine
HY-50723-01	3-Methylxanthine
HY-W008756	1,3-Dipropyl-7-methylxanthine
HY-50723R-01	3-Methylxanthine (Standard)

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sc-297863	1-Methylxanthine-methyl-13C, d3
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FM08044-01	3-Methylxanthine
sc-257024	9-Methylxanthine
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1-Methylxanthine-d3

Chemical Information

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