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1-Methylxanthine

CAT: 0013-GTR19177364-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177364-02Size:50 mg
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Description
1-Methylxanthine is a primary human urinary metabolite of caffeine and theophylline. This research compound is noted for its ability to enhance tumor cell radiosensitivity, making it relevant for in vitro and in vivo oncology studies investigating radiosensitization mechanisms.
CAS Number
6136-37-4
Product Name Alternative
Theophylline, urinary, tumor, 1Methylxanthine, 1-Methylxanthine, 1 Methylxanthine, caffeine, human, Human Endogenous Metabolite, Endogenous Metabolite, EndogenousMetabolite, metabolite, inhibit, Inhibitor
Field of Research
Metabolism Research
Purity
95.00% (May vary between batches)
Solubility
DMSO:20 mg/mL (120.38 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (6.02 mM)
Smiles
CN1C (=O) NC2=C (NC=N2) C1=O
Molecular Formula
C6H6N4O2
Molecular Weight
166.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Methylxanthine

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.

CAS Number6136-37-4
PubChem CID80220
IUPAC Name1-methyl-3,7-dihydropurine-2,6-dione
Molecular FormulaC6H6N4O2
Molecular Weight166.14
XLogP-0.3
Topological Polar Surface Area78.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity242
SMILES
CN1C(=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)
InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methylxanthine
CAS: 6136-37-4
CID: 80220
Formula: C6H6N4O2
MW: 166.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.14
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass166.04907545
Monoisotopic Mass166.04907545
Topological Polar Surface Area78.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity242
Isotope Atom Count0
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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