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2-Chloro-9-(tetrahydropyran-2-yl)adenine - ≥95%, high purity , CAS No.77111-77-4
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
6-aminopurines
Alternative Parents
Aminopyrimidines and derivatives 2-halopyrimidines Primary aromatic amines Oxanes N-substituted imidazoles Imidolactams Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
6-aminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Primary aromatic amine - Oxane - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Oxacycle - Azacycle - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
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.
Names and Identifiers
IUPAC Name
2-chloro-9-(oxan-2-yl)purin-6-amine
INCHI
InChI=1S/C10H12ClN5O/c11-10-14-8(12)7-9(15-10)16(5-13-7)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,14,15)
InChIKey
IZHATATVLOKVET-UHFFFAOYSA-N
Smiles
C1CCOC(C1)N2C=NC3=C(N=C(N=C32)Cl)N
Isomeric SMILES
C1CCOC(C1)N2C=NC3=C(N=C(N=C32)Cl)N
PubChem CID
12777819
Molecular Weight
253.69
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
253.690 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
253.073 Da
Monoisotopic Mass
253.073 Da
Topological Polar Surface Area
78.900 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
281.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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