Ketcher 06141715592D 1   1.00000     0.00000     0

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   14.6663   -6.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8650   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0     0  0
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  3 18  1  0     0  0
  1 19  1  0     0  0
M  END
> <ID>
CHEBI:94714

> <NAME>
doxofylline

> <DEFINITION>
An oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma.

> <STAR>
3

> <SYNONYM>
dioxyfilline; ansimar

> <IUPAC_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

> <INN>
doxofyllinum; doxofylline; doxofilina

> <FORMULA>
C11H14N4O4

> <MASS>
266.254

> <MONOISOTOPIC_MASS>
266.10150

> <CHARGE>
0

> <SMILES>
N1(C(N(C2=C(C1=O)N(C=N2)CC3OCCO3)C)=O)C

> <INCHI>
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

> <INCHIKEY>
HWXIGFIVGWUZAO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
69975-86-6

> <CHEMIDPLUS>
69975-86-6

> <DRUGBANK_ACCESSION>
DB09273

> <KEGG_DRUG_ACCESSION>
D03898

> <LINCS_ACCESSION>
LSM-5779

> <WIKIPEDIA_ACCESSION>
Doxofylline

> <PUBMED_CITATION>
11268710; 19678793; 20380886; 24456641; 27173639; 28166217; 3245738

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