Ketcher 11251510562D 1   1.00000     0.00000     0

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  3  2  1  0     0  0
  9  2  1  0     0  0
  5  3  2  0     0  0
  5  4  1  0     0  0
 26  4  1  0     0  0
 11  5  1  0     0  0
  8  6  2  0     0  0
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 25  8  1  0     0  0
 10  9  1  0     0  0
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 13 12  2  0     0  0
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 18 13  1  0     0  0
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 19 15  1  0     0  0
 17 16  1  0     0  0
 23 16  1  0     0  0
 21 17  1  0     0  0
 20 19  1  0     0  0
 22 21  1  0     0  0
 24 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 30 29  3  0     0  0
 28 29  1  0     0  0
M  END
> <ID>
CHEBI:47628

> <NAME>
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine

> <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.

> <STAR>
3

> <SYNONYM>
PU24FCl

> <IUPAC_NAME>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <FORMULA>
C20H21ClFN5O3

> <MASS>
433.865

> <MONOISOTOPIC_MASS>
433.13170

> <CHARGE>
0

> <SMILES>
C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N

> <INCHI>
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

> <REAXYS_REGISTRY_NUMBER>
9364560

> <DRUGBANK_ACCESSION>
DB02550

> <PDBECHEM_ACCESSION>
PU1

> <PUBMED_CITATION>
15217611; 15217612

$$$$