1-Methylxanthine

Modify Date: 2025-08-23 11:21:57

1-Methylxanthine Structure
1-Methylxanthine structure
 Common Name 1-Methylxanthine
CAS Number 6136-37-4 Molecular Weight 166.137
Density 1.5±0.1 g/cm3 Boiling Point N/A
Molecular Formula C6H6N4O2 Melting Point ≥300 °C
MSDS N/A Flash Point N/A

 Use of 1-Methylxanthine


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

 Names

Name 1-methyl-7H-xanthine
Synonym More Synonyms

 1-Methylxanthine Biological Activity

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

Human Endogenous Metabolite

In Vitro 1-Methylxanthine (1-MTX; 3 mM; for 30 min) increases the radiation-induced clonogenic and apoptotic cell (RKO human colorectal cancer cells carrying wild type protein 53 kDa (p53)) death[2]. 1-Methylxanthine (1MX) exhibits similar activities to other naturally occurring methylxanthines. Unlike caffeine, TP, and theobromine, 3-Methylxanthine (3MX) and 1-methylxanthine do not occur naturally at high levels in plants[1].
References

[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.

 Chemical & Physical Properties

Density 1.5±0.1 g/cm3
Melting Point ≥300 °C
Molecular Formula C6H6N4O2
Molecular Weight 166.137
Exact Mass 166.049072
PSA 83.54000
LogP -1.52
Index of Refraction 1.627
InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES Cn1c(=O)[nH]c2nc[nH]c2c1=O
Storage condition -20°C Freezer

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZD8575000
CHEMICAL NAME :
Xanthine, 1-methyl-
CAS REGISTRY NUMBER :
6136-37-4
LAST UPDATED :
199706
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C6-H6-N4-O2
MOLECULAR WEIGHT :
166.16
WISWESSER LINE NOTATION :
T56 BM DN FMVNVJ H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
510 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 24,393,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5255 No. of Facilities: 25 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 2440 (estimated) No. of Female Employees: 1459 (estimated)

 Safety Information

Hazard Codes T+
Risk Phrases R26/27/28
Safety Phrases S22-S24/25
WGK Germany 3
RTECS ZD8575000
HS Code 2933990090

 Synthetic Route

6-Amino-3-methyluracil structure

6-Amino-3-methy...

CAS#:21236-97-5

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
5,6-diamino-2-methoxy-3-methylpyrimidin-4-one structure

5,6-diamino-2-m...

CAS#:85357-27-3

(Z)-Methanimidic acid structure

(Z)-Methanimidi...

CAS#:77287-34-4

~40%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Black, T. Howard; Gatto, Craig Synthetic Communications, 1989 , vol. 19, # 5and6 p. 843 - 850
6-amino-5-nitroso-3-methyluracil structure

6-amino-5-nitro...

CAS#:61033-04-3

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
1H-Purine-2,6-dione,8-chloro-3,7-dihydro-1,3,7-trimethyl structure

1H-Purine-2,6-d...

CAS#:4921-49-7

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Journal of the Chemical Society, , p. 751,757
Theophylline structure

Theophylline

CAS#:58-55-9

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

1,3-Dimethyluric acid structure

1,3-Dimethyluri...

CAS#:944-73-0

Literature: Xenobiotica, , vol. 25, # 6 p. 563 - 573
5,6-diamino-3-methyl-1H-pyrimidine-2,4-dione structure

5,6-diamino-3-m...

CAS#:40959-24-8

Triethyl orthoformate structure

Triethyl orthof...

CAS#:122-51-0

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
Formamide,N-(4-amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl) structure

Formamide,N-(4-...

CAS#:50996-15-1

(Z)-Methanimidic acid structure

(Z)-Methanimidi...

CAS#:77287-34-4

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Meditsinskaya Promyshlennost SSSR, , vol. 12, # 9 p. 16,20 Chem.Abstr., , p. 16146
Theophylline structure

Theophylline

CAS#:58-55-9

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

3-Methylxanthine structure

3-Methylxanthine

CAS#:1076-22-8

1,3-Dimethyluric acid structure

1,3-Dimethyluri...

CAS#:944-73-0

Literature: Biological and Pharmaceutical Bulletin, , vol. 18, # 1 p. 75 - 81
8-chloro-1-methyl-3,7(9)-dihydro-purine-2,6-dione structure

8-chloro-1-meth...

CAS#:6136-36-3

Hydrogen iodide structure

Hydrogen iodide

CAS#:10034-85-2

~%

1-Methylxanthine Structure

1-Methylxanthine

CAS#:6136-37-4

Literature: Journal of the Chemical Society, , p. 751,757

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 1-MethylxanthineBioassay

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Name: Primary cell-based high-throughput screening assay for identification of compounds th...
Source: Johns Hopkins Ion Channel Center
Target: regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id: JHICC_RGS_Act_HTS
Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
Name: ERK5 transcriptional activity HTS
Source: 24565
Target: N/A
External Id: ERK5 transcriptional activity-HTS
Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
Name: Inverse agonist activity at in human TLX LBD expressed in human HEK293T cells coexpre...
Source: ChEMBL
Target: Nuclear receptor subfamily 2 group E member 1
External Id: CHEMBL5033049
Name: Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
Source: Broad Institute
Target: N/A
External Id: 7124-01_Inhibitor_SinglePoint_HTS_Activity
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 Synonyms

methyl xanthine
6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one
1-Methyl-3,7-dihydro-1H-purine-2,6-dione
methylxanthine
3-Methyl-3,7-dihydro-1H-purine-2,6-dione
1-Methylxanthine
1-methyl-7H-xanthine
MFCD00005561
1-Methyl Xanthine
1-methyl-3,7-dihydropurine-2,6-dione
EINECS 228-108-5
3-Methylxanthine
oxoguanine
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