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10381-82-5 molecular structure
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8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 119346
Molecular Formular: C8H9BrN4O2
Molecular Mass: 273.08666
Monoisotopic Mass: 271.99088755
SMILES and InChIs

SMILES:
c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Br)C
Canonical SMILES:
Brc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChI:
InChI=1S/C8H9BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChIKey:
YRLRORFORQUTKS-UHFFFAOYSA-N

Cite this record

CBID:119346 http://www.chembase.cn/molecule-119346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-bromo-1,3,7-trimethylpurine-2,6-dione
Synonyms
Xanthobin
Xantobin
8-Bromocaffeine
Xanthobine
8-bromo-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
CAS Number
10381-82-5
PubChem SID
162107533
PubChem CID
64127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.51842153  LogD (pH = 7.4) 0.51842153 
Log P 0.51842153  Molar Refractivity 57.456 cm3
Polarizability 21.005934 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Adenosine A1, A2 receptor antagonist expand Show data source
Radiosensitizer expand Show data source
Application(s)
Radiosensitizer expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 1. Jacobson KA,Shi D,Gallo-Rodriguez C,Manning M Jr,Muller C,Daly JW,Neumeyer JL,Kiriasis L,Pfleiderer W (1993)
  • • Effect of trifluoromethyl and other substituents on activity of xanthines at adenosine receptors.
  • • Journal of medicinal chemistry 36, 2639-44
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PATENTS

PATENTS

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INTERNET

INTERNET

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