This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors
a small molecule
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Soluble in water (partly miscible), DMSO, and Alkaline Solution.
x_melt_point_char
≥300°C
Molecular Weight
166.140 g/mol
XLogP3
-0.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
166.049 Da
Monoisotopic Mass
166.049 Da
Topological Polar Surface Area
78.100 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
242.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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Frequently Asked Questions
What is the purity of this product, and how is it determined?
This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at room temperature.
How is this product shipped?
This product ships under standard ambient conditions. No temperature-controlled packaging is required.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 6136-37-4, the molecular formula is C6H6N4O2, and the molecular weight is 166.14 g/mol. InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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H2406553