Home Other Building Blocks 3-Methylxanthine

3-Methylxanthine

CAS No.:
1076-22-8
Catalog Number:
AG0033RO
Molecular Formula:
C6H6N4O2
Molecular Weight:
166.1374
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
95%
In Stock USA
United States
$15
- +
25g
95%
In Stock USA
United States
$50
- +
100g
95%
In Stock USA
United States
$82
- +
500g
95%
In Stock USA
United States
$325
- +
Product Description
Catalog Number:
AG0033RO
Chemical Name:
3-Methylxanthine
CAS Number:
1076-22-8
Molecular Formula:
C6H6N4O2
Molecular Weight:
166.1374
MDL Number:
MFCD00005580
IUPAC Name:
3-methyl-7H-purine-2,6-dione
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)
InChI Key:
GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c(n1C)nc[nH]2
EC Number:
214-058-1
UNII:
WS6X982OEC
NSC Number:
515466
Properties
Complexity:
242  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.049g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
166.14g/mol
Monoisotopic Mass:
166.049g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7  
Literature
Title Journal
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Catabolism of caffeine in plants and microorganisms. Frontiers in bioscience : a journal and virtual library 20040501
Biosynthesis, accumulation and degradation of theobromine in developing Theobroma cacao fruits. Journal of plant physiology 20040401
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Theophylline metabolism after cardiac surgery. Journal of clinical pharmacology 20010201
Caffeine metabolism before and after liver transplantation. International journal of clinical pharmacology and therapeutics 20010201
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Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism. British journal of clinical pharmacology 19990301
Neurotoxic convulsions induced by theophylline and its metabolites in mice. Biological & pharmaceutical bulletin 19960601
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Properties