
 1,3,7-trimethyl-5-((2-oxo-2-(piperidin-1-yl)ethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.6586    0.7025   -0.1771 C   0  0  0  0  0
    3.1481    0.6487   -0.2995 C   0  0  0  0  0
    3.8227    1.8047   -0.2772 N   0  0  0  0  0
    5.1693    1.7446   -0.3810 C   0  0  0  0  0
    5.8517    0.5572   -0.5158 C   0  0  0  0  0
    5.0762   -0.5906   -0.4961 C   0  0  0  0  0
    3.7295   -0.5530   -0.3643 N   0  0  0  0  0
    5.7263   -2.2541   -0.5030 S   0  0  0  0  0
    4.7422   -2.9627   -1.8524 C   0  0  0  0  0
    5.0315   -2.2874   -3.1879 C   0  0  0  0  0
    4.3316   -1.3367   -3.5542 O   0  0  0  0  0
    6.0615   -2.7873   -3.9901 N   0  0  0  0  0
    5.9979   -2.4575   -5.4152 C   0  0  0  0  0
    7.3501   -2.4974   -6.1168 C   0  0  0  0  0
    8.0980   -3.7893   -5.8149 C   0  0  0  0  0
    8.2409   -3.9553   -4.3091 C   0  0  0  0  0
    6.8789   -3.9449   -3.6202 C   0  0  0  0  0
    7.3125    0.6028   -0.6727 C   0  0  0  0  0
    7.9440   -0.3852   -1.0312 O   0  0  0  0  0
    7.9243    1.8271   -0.4370 N   0  0  0  0  0
    7.2500    3.0370   -0.3562 C   0  0  0  0  0
    7.8524    4.1123   -0.3205 O   0  0  0  0  0
    5.8733    2.9686   -0.3359 N   0  0  0  0  0
    5.0889    4.1917   -0.2300 C   0  0  0  0  0
    9.3744    1.8805   -0.5052 C   0  0  0  0  0
    1.1980   -0.1249   -0.7245 H   0  0  0  0  0
    1.2723    1.6413   -0.5890 H   0  0  0  0  0
    1.3711    0.6359    0.8753 H   0  0  0  0  0
    3.6720   -2.8634   -1.6394 H   0  0  0  0  0
    4.9263   -4.0384   -1.9150 H   0  0  0  0  0
    5.5480   -1.4700   -5.5620 H   0  0  0  0  0
    5.3194   -3.1880   -5.8741 H   0  0  0  0  0
    7.2085   -2.3930   -7.1991 H   0  0  0  0  0
    7.9560   -1.6443   -5.7886 H   0  0  0  0  0
    7.5554   -4.6445   -6.2359 H   0  0  0  0  0
    9.0866   -3.7674   -6.2857 H   0  0  0  0  0
    8.7644   -4.8906   -4.0825 H   0  0  0  0  0
    8.8557   -3.1371   -3.9126 H   0  0  0  0  0
    6.3097   -4.8430   -3.8858 H   0  0  0  0  0
    7.0430   -3.9643   -2.5398 H   0  0  0  0  0
    5.7228    5.0826   -0.2210 H   0  0  0  0  0
    4.5144    4.1758    0.7021 H   0  0  0  0  0
    4.4122    4.2660   -1.0879 H   0  0  0  0  0
    9.8213    0.9147   -0.2514 H   0  0  0  0  0
    9.7619    2.6363    0.1853 H   0  0  0  0  0
    9.6629    2.1516   -1.5254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
1,3,7-trimethyl-5-((2-oxo-2-(piperidin-1-yl)ethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

>  <PubChem CID>
4608957

>  <Formula>
C16H21N5O3S

>  <Molecular Weight>
363.436000

>  <IUPAC Name>
1,3,7-trimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)SCC(=O)N3CCCCC3)C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)SCC(=O)N3CCCCC3)C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C16H21N5O3S/c1-10-17-13-12(15(23)20(3)16(24)19(13)2)14(18-10)25-9-11(22)21-7-5-4-6-8-21/h4-9H2,1-3H3

>  <InChI Key>
VIFDCVBUAQDKDB-UHFFFAOYSA-N

