
 872621-06-2

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2362    0.5743   -2.9389 C   0  0  0  0  0
    6.4143    1.8367   -2.9978 C   0  0  0  0  0
    6.8560    2.8635   -3.5201 O   0  0  0  0  0
    5.0284    1.7967   -2.3906 C   0  0  0  0  0
    5.0950    1.8729   -0.5793 S   0  0  0  0  0
    5.8210    3.4922   -0.4000 C   0  0  0  0  0
    7.1619    3.4166   -0.2453 N   0  0  0  0  0
    7.8378    4.5617   -0.0948 C   0  0  0  0  0
    7.2533    5.7657   -0.0599 N   0  0  0  0  0
    5.9083    5.8188   -0.1797 C   0  0  0  0  0
    5.1369    4.6965   -0.3763 C   0  0  0  0  0
    3.6899    4.8653   -0.5510 C   0  0  0  0  0
    2.9938    3.9423   -0.9631 O   0  0  0  0  0
    3.1701    6.1227   -0.2720 N   0  0  0  0  0
    3.9355    7.2716   -0.1311 C   0  0  0  0  0
    3.4187    8.3879   -0.0583 O   0  0  0  0  0
    5.3036    7.0919   -0.0927 N   0  0  0  0  0
    6.1802    8.2424    0.0799 C   0  0  0  0  0
    1.7296    6.2893   -0.3575 C   0  0  0  0  0
    9.3410    4.4661   -0.0391 C   0  0  0  0  0
    9.9351    4.3992   -1.4553 C   0  0  0  0  0
   11.2514    5.1534   -1.3585 C   0  0  0  0  0
   10.9158    6.2959   -0.4164 C   0  0  0  0  0
   10.0619    5.6351    0.6603 C   0  0  0  0  0
    7.5175    0.3553   -1.9070 H   0  0  0  0  0
    8.1442    0.7011   -3.5346 H   0  0  0  0  0
    6.6629   -0.2563   -3.3580 H   0  0  0  0  0
    4.5340    0.8706   -2.6997 H   0  0  0  0  0
    4.4397    2.6266   -2.7941 H   0  0  0  0  0
    6.8783    8.2988   -0.7617 H   0  0  0  0  0
    6.7324    8.1399    1.0199 H   0  0  0  0  0
    5.6193    9.1804    0.1180 H   0  0  0  0  0
    1.3903    7.0818    0.3166 H   0  0  0  0  0
    1.2102    5.3626   -0.0958 H   0  0  0  0  0
    1.4736    6.5642   -1.3857 H   0  0  0  0  0
    9.5947    3.5451    0.5027 H   0  0  0  0  0
    9.2837    4.8935   -2.1879 H   0  0  0  0  0
   10.0782    3.3663   -1.7901 H   0  0  0  0  0
   12.0262    4.5122   -0.9220 H   0  0  0  0  0
   11.6025    5.5038   -2.3330 H   0  0  0  0  0
   11.8099    6.7712   -0.0030 H   0  0  0  0  0
   10.3326    7.0613   -0.9421 H   0  0  0  0  0
   10.7218    5.2308    1.4386 H   0  0  0  0  0
    9.4012    6.3569    1.1501 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
872621-06-2

>  <PubChem CID>
7199504

>  <Formula>
C16H20N4O3S

>  <Molecular Weight>
348.421000

>  <IUPAC Name>
7-cyclopentyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)CSC1=NC(=NC2=C1C(=O)N(C(=O)N2C)C)C3CCCC3

>  <Isomeric SMILES>
CC(=O)CSC1=NC(=NC2=C1C(=O)N(C(=O)N2C)C)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C16H20N4O3S/c1-9(21)8-24-14-11-13(19(2)16(23)20(3)15(11)22)17-12(18-14)10-6-4-5-7-10/h10H,4-8H2,1-3H3

>  <InChI Key>
AYJMBZWSJZMDPS-UHFFFAOYSA-N

