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519-32-4 molecular structure
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1,3,9-trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 133320
Molecular Formular: C8H10N4O2
Molecular Mass: 194.1906
Monoisotopic Mass: 194.08037558
SMILES and InChIs

SMILES:
Cn1cnc2c1n(c(=O)n(c2=O)C)C
Canonical SMILES:
O=c1n(C)c2n(C)cnc2c(=O)n1C
InChI:
InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChIKey:
LPHGQDQBBGAPDZ-UHFFFAOYSA-N

Cite this record

CBID:133320 http://www.chembase.cn/molecule-133320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,9-trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
1,3,9-trimethylpurine-2,6-dione
Synonyms
2,6-Dihydroxy-1,3,9-trimethylpurine
Isocaffeine
1,3,9-Trimethylxanthine
CAS Number
519-32-4
EC Number
208-267-7
MDL Number
MFCD00022834
Beilstein Number
196140
PubChem SID
162227597
24900197
PubChem CID
1326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T4146 external link Add to cart Please log in.
Data Source Data ID
PubChem 1326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.58521354  LogD (pH = 7.4) -0.58496606 
Log P -0.5849629  Molar Refractivity 48.5215 cm3
Polarizability 17.869284 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T4146 external link
Biochem/physiol Actions
1,3,9-Trimethylxanthine is an adenosine receptor antagonist.
Application
1,3,9-Trimethylxanthine (Isocaffeine) may be used to study the mechanism of inositol-trisphosphate (Ins-P3) induced calcium release. 1,3,9-Trimethylxanthine may be used as an internal standard for measuring metabolites of caffeine in urine and other fluids by HPLC or capillary electrophoresis. 1,3,9-Trimethylxanthine may be used in studies on the binding of caffeine analogues to adenosine receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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