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1-n-Hexyltheobromine , CAS No.1028-33-7
a useful biochemical for proteomics research
Basic Description
Synonyms
CS-0318887 | CAS-1028-33-7 | 1-n-hexyltheobromine | DB13634 | 1H-Purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl- | Pentifyllinum | SCHEMBL147256 | SK 7 (Pharmaceutical) | T4S08274OY | 1-Hexyltheobromide | 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione | H
Storage Temp
Room temperature
Shipped In
Normal
Product Description
1-n-Hexyltheobromine is a useful biochemical for proteomics research.
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 N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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.
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-hexyl-3,7-dimethylpurine-2,6-dione
INCHI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
InChIKey
MRWQRJMESRRJJB-UHFFFAOYSA-N
Smiles
CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
Isomeric SMILES
CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
RTECS
UO8450000
Molecular Weight
264.33
Beilstein
270632
Reaxy-Rn
270632
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=270632&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
~452.5° C at 760 mmHg (Predicted)
Melt Point(°C)
80-81° C
Molecular Weight
264.320 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
264.159 Da
Monoisotopic Mass
264.159 Da
Topological Polar Surface Area
58.400 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
361.000
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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