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1,3-Dimethyl-8-phenylxanthine - ≥98%, high purity , CAS No.961-45-5
Cas Number: 961-45-5
Molecular Weight: 314.94
Beilstein Registry Number:
261704
PubChem CID:
1922
Basic Description
Synonyms
AKOS015905559 | PD015130 | 1,3-Dimethyl-8-phenylxanthine | LP00917 | NCGC00015807-01 | Lopac0_000917 | NCGC00094228-02 | PDSP2_000325 | SR-01000076062 | SDCCGSBI-0050892.P002 | HMS3262H16
Specifications & Purity
≥95%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Selective A1 adenosine receptor antagonist.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Xanthines
Alternative Parents
Phenylimidazoles 6-oxopurines Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
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
Not available
Data sources
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.
Product Properties
pKa
pKa: 8.06 (Predicted), pKa: 1.14 (Predicted)
Ki Data
Adenosine A1 receptor: Ki= 3.1 nM (bovine); Adenosine A1 receptor: Ki= 13 nM (rat); Adenosine A2a receptor: Ki= 400 nM (guinea pig); Adenosine A2B-R receptor: Ki= 415 nM (human); Adenosine A2a receptor: Ki= 830 nM (rat)
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
INCHI
InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKey
PJFMAVHETLRJHJ-UHFFFAOYSA-N
Smiles
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
Isomeric SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
WGK Germany
3
RTECS
UO8445700
Molecular Weight
314.94
Beilstein
261704
Reaxy-Rn
261704
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=261704&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in 1N NaOH:Ethanol (1:3) (50 mg/ml), and water (slightly).
Refractive Index
n20D1.64 (Predicted)
Boil Point(°C)
~517.7° C at 760 mmHg (Predicted) (tautomer)
Melt Point(°C)
>300° C
Molecular Weight
256.260 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
256.096 Da
Monoisotopic Mass
256.096 Da
Topological Polar Surface Area
69.300 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
394.000
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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