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(2R，3S，4S，5R)-2-(6-Amino-9H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-3-ol - ≥95%, high purity , CAS No.75059-22-2
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Subclass
Purine 3'-deoxyribonucleosides
Intermediate Tree Nodes
Not available
Direct Parent
Purine 3'-deoxyribonucleosides
Alternative Parents
6-aminopurines Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Fluorohydrins Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Primary alcohols Alkyl fluorides Primary amines Organopnictogen compounds Organofluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Purine 3'-deoxyribonucleoside - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Imidolactam - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Fluorohydrin - Halohydrin - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Azacycle - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Primary amine - Primary alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as purine 3'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 3.
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
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
INCHI
InChI=1S/C10H12FN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
InChIKey
QCDAWXDDXYQEJJ-QYYRPYCUSA-N
Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)F)O)N
Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)F)O)N
Alternate CAS
75059-22-2
PubChem CID
122619
MeSH Entry Terms
3'-deoxy-3'-fluoroadenosine;3'-F-dA;3'-fluoro-3'-deoxyadenosine
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
269.230 g/mol
XLogP3
-0.600
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
2
Exact Mass
269.092 Da
Monoisotopic Mass
269.092 Da
Topological Polar Surface Area
119.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
338.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
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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