Marvin  02080816452D          

 13 14  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  2  2  0  0  0  0
  8  3  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
 11  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <ID>
CHEBI:28177

> <NAME>
theophylline

> <DEFINITION>
A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45950; CHEBI:9523; CHEBI:26940

> <SYNONYM>
theophylline anhydrous; theophylline; theophylline; THEOPHYLLINE; Theophylline; Theophyllin; 1,3-Dimethylxanthine; 1,3-dimethyl-7H-purine-2,6-dione

> <IUPAC_NAME>
1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

> <BRAND_NAME>
Uniphyl; Theolair; Theo-Dur; Respbid; Elixophyllin

> <FORMULA>
C7H8N4O2

> <MASS>
180.16418

> <MONOISOTOPIC_MASS>
180.06473

> <CHARGE>
0

> <SMILES>
Cn1c2nc[nH]c2c(=O)n(C)c1=O

> <INCHI>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <INCHIKEY>
ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
13463

> <CAS_REGISTRY_NUMBER>
58-55-9

> <GMELIN_REGISTRY_NUMBER>
51226

> <REAXYS_REGISTRY_NUMBER>
13463

> <CHEMIDPLUS>
58-55-9

> <DRUGBANK_ACCESSION>
DB00277

> <KEGG_COMPOUND_ACCESSION>
C07130

> <KEGG_DRUG_ACCESSION>
D00371

> <KNAPSACK_ACCESSION>
C00001510

> <METACYC_ACCESSION>
CPD-12479

> <NIST_CHEMISTRY_WEBBOOK>
58-55-9

> <PDBECHEM_ACCESSION>
TEP

> <WIKIPEDIA_ACCESSION>
Theophylline

> <PUBMED_CITATION>
10796631; 10836323; 10893702; 10921764; 11126990; 11170036; 11200776; 11261527; 11408152; 11826912; 11848250; 11941393; 11949272; 11950649; 12531775; 12836095; 14517178; 14713563; 14988770; 15005370; 15042504; 15202575; 15317832; 15356646; 15483348; 15739418; 15829161; 15902964; 15908149; 16083514; 16651698; 16930490; 17130682; 17207928; 18307508; 18800032; 19559058; 19727789; 19845735; 19888960; 21467671; 21796703; 21834615; 22377744; 22541679; 22541837; 22702215; 22770225; 22771369; 22836872; 22909172; 22915350; 22981724; 7302609; 7389811; 7656958; 7767539; 8730732; 8960878; 9256615

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