Ketcher 09242011242D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   10.1509   -9.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8419   -8.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895   -8.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -8.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -9.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -8.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -8.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -7.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238   -6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238   -5.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392   -7.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -7.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2 15  1  0     0  0
  3  4  1  0     0  0
  3 12  2  0     0  0
  4  5  1  0     0  0
  4  6  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 15 16  2  0     0  0
M  END
> <ID>
CHEBI:139388

> <NAME>
1,3,7,9-tetramethyluric acid

> <DEFINITION>
An oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties.

> <STAR>
3

> <SYNONYM>
theacrine; theacrine; tetramethyluric acid; tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione; tetramethyl uric acid; temurin; temorine; Ba 2750; 1,3,7,9-tetramethyluric acid

> <IUPAC_NAME>
1,3,7,9-tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione

> <BRAND_NAME>
TeaCrine

> <FORMULA>
C9H12N4O3

> <MASS>
224.220

> <MONOISOTOPIC_MASS>
224.09094

> <CHARGE>
0

> <SMILES>
CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O

> <INCHI>
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

> <INCHIKEY>
QGDOQULISIQFHQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2309-49-1

> <CHEMIDPLUS>
2309-49-1

> <KNAPSACK_ACCESSION>
C00034312

> <METACYC_ACCESSION>
CPD-12505

> <NIST_CHEMISTRY_WEBBOOK>
2309-49-1

> <WIKIPEDIA_ACCESSION>
Theacrine

> <PUBMED_CITATION>
12009315; 1383710; 14977550; 20227468; 22579816; 23678853; 23724689; 26610558; 26766930; 27164220; 27635133; 28864241; 28875060; 29727630; 31172618; 31298401; 32193380; 32286351; 32546720; 32707370; 32730889; 32829142; 331090

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