Marvin  04251316512D          

 22 24  0  0  0  0            999 V2000
   11.6592   -9.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6592   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443  -10.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -9.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -9.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443   -7.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336  -10.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -8.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -7.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273  -11.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523  -11.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495  -12.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421  -10.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -9.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421   -8.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -9.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0848   -9.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0848   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773   -8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  2  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <ID>
CHEBI:73282

> <NAME>
DPCPX

> <DEFINITION>
An oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group.

> <STAR>
3

> <SYNONYM>
PD-116948; PD-116,948; dipropylcyclopentylxanthine; CPX; 8-Cyclopentyl-1,3-dipropylxanthine; 1,3-Dpcpx; 1,3-Dipropyl-8-cyclopentylxanthine

> <IUPAC_NAME>
8-cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C16H24N4O2

> <MASS>
304.38740

> <MONOISOTOPIC_MASS>
304.18993

> <CHARGE>
0

> <SMILES>
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1

> <INCHI>
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

> <INCHIKEY>
FFBDFADSZUINTG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
102146-07-6

> <REAXYS_REGISTRY_NUMBER>
4298634

> <CHEMIDPLUS>
102146-07-6

> <KEGG_COMPOUND_ACCESSION>
C13709

> <LINCS_ACCESSION>
LSM-19971

> <WIKIPEDIA_ACCESSION>
Dipropylcyclopentylxanthine

> <PUBMED_CITATION>
23597562

$$$$