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1076-22-8 molecular structure
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3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 70529
Molecular Formular: C6H6N4O2
Molecular Mass: 166.13744
Monoisotopic Mass: 166.04907545
SMILES and InChIs

SMILES:
[nH]1cnc2n(c(=O)[nH]c(=O)c12)C
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1C)nc[nH]2
InChI:
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey:
GMSNIKWWOQHZGF-UHFFFAOYSA-N

Cite this record

CBID:70529 http://www.chembase.cn/molecule-70529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
3-methylxanthine
3-methyl xanthine
3-methyl-9H-xanthine
Synonyms
3-Methyl-1H-purine-2,6(3H,7H)-dione
3-Methylxanthine
2,6-Dihydroxy-3-methylpurine
3-METHYLXANTHINE
2,6-Dihydroxy-3-Methylpurine
2,6-二羟基-3-甲基嘌呤
3-甲基黄嘌呤
CAS Number
1076-22-8
EC Number
214-058-1
MDL Number
MFCD00005580
Beilstein Number
180944
PubChem SID
24885967
24853339
24896738
162036244
PubChem CID
70639

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.856556  H Acceptors
H Donor LogD (pH = 5.5) -0.9947106 
LogD (pH = 7.4) -1.1080608  Log P -0.9929977 
Molar Refractivity 40.0378 cm3 Polarizability 14.320092 Å3
Polar Surface Area 78.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
ZD8750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Adora1(29290), Adora2a(25369) expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N4O2 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 222526 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - M2509 external link
Biochem/physiol Actions
茶碱代谢物具有药理活性,但不如茶碱有效。
Sigma Aldrich - 69722 external link
Other Notes
Metabolite of theophylline - HPLC determination1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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