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1076-22-8

1076-22-8 structure
1076-22-8 structure
  • Name: 3-Methylxanthine
  • Chemical Name: 3-methyl-7H-xanthine
  • CAS Number: 1076-22-8
  • Molecular Formula: C6H6N4O2
  • Molecular Weight: 166.137
  • Catalog: Biochemical Nucleoside drugs Nucleotides and their analogues
  • Create Date: 2018-04-17 08:00:00
  • Modify Date: 2025-08-20 11:39:42
  • 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
Synonyms 6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one
3-METHYL XANTHINE
3-METHYL-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE
3,7-dihydro-3-methyl-1h-purine-6-dione
1H-PURINE-2,6-DIONE,3,9-DIHYDRO-3-METHYL-
3-methyl-7H-purine-2,6-dione
2,6-Dihydroxy-3-methylpurine
3-Methyl-3,7-dihydro-1H-purine-2,6-dione
3,7-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE
3-Methyl-1H-purine-2,6(3H,7H)-dione
EINECS 214-058-1
MFCD00005580
3-Methylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl-
oxoguanine
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
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
Storage condition 2-8°C

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
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
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