9-Methylxanthine - CAS 1198-33-0

Catalog:	BB004662
Product Name:	9-Methylxanthine
CAS:	1198-33-0
Synonyms:	9-methyl-3H-purine-2,6-dione

Technical Data

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Computed Properties

IUPAC Name:	9-methyl-3H-purine-2,6-dione
Description:	9-Methylxanthine (CAS# 1198-33-0) is a useful research chemical.
Molecular Weight:	166.14
Molecular Formula:	C6H6N4O2
Canonical SMILES:	CN1C=NC2=C1NC(=O)NC2=O
InChI:	InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)
InChI Key:	DHNIKYWYTSMDDA-UHFFFAOYSA-N
Melting Point:	>300 °C
Purity:	95 %
Density:	1.83 g/cm³
Appearance:	Solid
MDL:	MFCD00042774
LogP:	-1.05010

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
WO-2021119753-A1	Compounds	20191218
WO-2021127190-A1	Irak degraders and uses thereof	20191217
WO-2021127278-A1	Irak degraders and uses thereof	20191217
WO-2021127283-A2	Irak degraders and uses thereof	20191217

PMID	Publication Date	Title	Journal
23042276	20121008	Use of X-ray microprobe to diagnose bone tissue demineralization after caffeine administration	Folia histochemica et cytobiologica
22673619	20120901	Noncompetitive blocking of human GLUT1 hexose transporter by methylxanthines reveals an exofacial regulatory binding site	American journal of physiology. Cell physiology
22751681	20120814	Ultrafast nonradiative decay by hypoxanthine and several methylxanthines in aqueous and acetonitrile solution	Physical chemistry chemical physics : PCCP
22407500	20120801	The effect of adenosine A(2A) receptor antagonists on hydroxyl radical, dopamine, and glutamate in the striatum of rats with altered function of VMAT2	Neurotoxicity research
22285442	20120701	A comparison of in vitro relaxant responses to ipratropium bromide, β-adrenoceptor agonists and theophylline in feline bronchial smooth muscle	Veterinary journal (London, England : 1997)

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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.04907545
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.04907545
Rotatable Bond Count:	0
Topological Polar Surface Area:	76
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8