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Arofylline - ≥98%, high purity , CAS No.136145-07-8
Basic Description
Specifications & Purity
≥98%
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
6-oxopurines Alkaloids and derivatives Pyrimidones Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Lactam - Azacycle - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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.
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
3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione
INCHI
InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKey
GVTLDPJNRVMCAL-UHFFFAOYSA-N
Smiles
CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl
Isomeric SMILES
CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl
PubChem CID
166553
Molecular Weight
304.73
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
304.730 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
304.073 Da
Monoisotopic Mass
304.073 Da
Topological Polar Surface Area
69.300 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
425.000
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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