Ketcher 05021909372D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   12.4046   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   -7.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9434   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   -8.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4046   -8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6647   -6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -5.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725   -7.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725   -8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8065   -8.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -8.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -9.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8065   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -5.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  1  5  2  0     0  0
  5  4  1  0     0  0
  2  6  1  0     0  0
  1  8  1  0     0  0
  8  7  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 12  5  1  0     0  0
 12 13  1  0     0  0
  9 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  1  0     0  0
M  END
> <ID>
CHEBI:143565

> <NAME>
1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

> <DEFINITION>
A dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively.

> <STAR>
3

> <IUPAC_NAME>
1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C13H20N4O3

> <MASS>
280.328

> <MONOISOTOPIC_MASS>
280.15354

> <CHARGE>
0

> <SMILES>
C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C

> <INCHI>
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

> <INCHIKEY>
NSMXQKNUPPXBRG-UHFFFAOYSA-N

$$$$