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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
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Accession:CHEBI:47628 term browser browse the term
Definition:A member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively.
Synonyms:exact_synonym: 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
 related_synonym: Formula=C20H21ClFN5O3;   InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26);   InChIKey=KCIOVTSUEXGUFJ-UHFFFAOYSA-N;   PU24FCl;   SMILES=C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N
 xref: DrugBank:DB02550;   PDBeChem:PU1;   PMID:15217611;   PMID:15217612;   Reaxys:9364560


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  CHEBI ontology 19792
    role 19738
      application 19385
        pharmaceutical 19255
          drug 19255
            antineoplastic agent 16999
              8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine 0
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  CHEBI ontology 19792
    subatomic particle 19788
      composite particle 19788
        hadron 19788
          baryon 19788
            nucleon 19788
              atomic nucleus 19788
                atom 19788
                  main group element atom 19675
                    p-block element atom 19675
                      carbon group element atom 19571
                        carbon atom 19560
                          organic molecular entity 19560
                            organic molecule 19483
                              organic cyclic compound 19252
                                organic heterocyclic compound 18422
                                  organic heteropolycyclic compound 17835
                                    organic heterobicyclic compound 16764
                                      imidazopyrimidine 5443
                                        purines 5441
                                          aminopurine 4397
                                            6-aminopurines 773
                                              adenine 767
                                                8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine 0
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