3-Methylxanthine

Modify Date: 2025-08-20 11:39:42

3-Methylxanthine structure	Common Name	3-Methylxanthine
	CAS Number	1076-22-8	Molecular Weight	166.137
	Density	1.5±0.1 g/cm3	Boiling Point	322.4ºC at 760 mmHg
	Molecular Formula	C₆H₆N₄O₂	Melting Point	>300 °C(lit.)
	MSDS	N/A	Flash Point	148.8ºC
	Symbol	GHS07	Signal Word	Warning

Use of 3-Methylxanthine

3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle.

Name	3-methyl-7H-xanthine
Synonym	More Synonyms

Description	3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle.
Related Catalog	Research Areas >> Others Natural Products >> Saccharides and Glycosides
Target	GMP:920 μM (IC50) Human Endogenous Metabolite
References	[1]. Tanaka H, et al. Inhibition of cyclic GMP phosphodiesterase by xanthine derivatives relaxes guinea-pig trachealis smooth muscle. Clin Exp Pharmacol Physiol. 1991 Mar;18(3):163-8. [2]. Yamamoto K, et al. Neurotoxic convulsions induced by theophylline and its metabolites in mice. Biol Pharm Bull. 1996 Jun;19(6):869-72.

Density	1.5±0.1 g/cm3
Boiling Point	322.4ºC at 760 mmHg
Melting Point	>300 °C(lit.)
Molecular Formula	C₆H₆N₄O₂
Molecular Weight	166.137
Flash Point	148.8ºC
Exact Mass	166.049072
PSA	83.54000
LogP	-0.79
Vapour Pressure	2.23E-05mmHg at 25°C
Index of Refraction	1.627
InChIKey	GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
Storage condition	2-8°C

3-Methylxanthine MSDS(Chinese)

CHEMICAL IDENTIFICATION

RTECS NUMBER :: ZD8750000

CHEMICAL NAME :: Xanthine, 3-methyl-

CAS REGISTRY NUMBER :: 1076-22-8

LAST UPDATED :: 199706

DATA ITEMS CITED :: 6

MOLECULAR FORMULA :: C6-H6-N4-O2

MOLECULAR WEIGHT :: 166.16

WISWESSER LINE NOTATION :: T56 BM DN FNVMVJ F1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,23,1953

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 894 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 25,653,1990

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 300 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Amphibian - frog

DOSE/DURATION :: 20 mg/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

REFERENCE :: AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1600 mg/kg/16D-I

TOXIC EFFECTS :: Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - hematuria Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :: JJATDK JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 4,304,1984

Symbol	GHS07
Signal Word	Warning
Hazard Statements	H302
Precautionary Statements	P301 + P312 + P330
Hazard Codes	Xn:Harmful;
Risk Phrases	R22
Safety Phrases	S22-S24/25
RIDADR	NONH for all modes of transport
WGK Germany	1
RTECS	ZD8750000
HS Code	2942000000

HS Code	2942000000

Name: Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle
Source: ChEMBL
Target: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
External Id: CHEMBL821509

Name: ERK5 transcriptional activity HTS
Source: 24565
Target: N/A
External Id: ERK5 transcriptional activity-HTS

Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1100

Name: qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primar...
Source: NCGC
Target: 67.9K protein [Vaccinia virus]
External Id: Vaccinia-p2mCherry

Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1101

Name: Spectrum HTS for Inhibitors of Aerobactin Synthetase IucA
Source: 23265
Target: IucA Synthetase from hypervirulent Klebsiella pneumoniae hvKP1
External Id: IucA Pilot Assay Spectrum Library

Name: Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation).
Source: ChEMBL
Target: Adenosine receptor A1
External Id: CHEMBL686052

Name: Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimo...
Source: ChEMBL
Target: Solute carrier organic anion transporter family member 1B3
External Id: CHEMBL3039491

Name: Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase vi...
Source: ChEMBL
Target: Adenosine receptor A2a
External Id: CHEMBL642334

Name: The chemical genetic matrix (CGM) dataset as reported in Wildenhain et al. (2015) Pre...
Source: 11924
Target: N/A
External Id: CGM data for Cell Systems paper Dec 2015

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3-METHYL XANTHINE

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3-Methyl-3,7-dihydro-1H-purine-2,6-dione

3,7-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE

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EINECS 214-058-1

MFCD00005580

3-Methylxanthine

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Price: ￥660/10 mM * 1 mL in DMSO

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3-Methylxanthine

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