
 8-Cyclopentyl-1,3-dimethylxanthine

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0655    0.4297    0.0464 C   0  0  0  0  0
    2.5030    0.2310    0.0270 N   0  0  0  0  0
    3.3460    1.3154    0.0201 C   0  0  0  0  0
    4.6948    1.1684   -0.0031 C   0  0  0  0  0
    5.3474   -0.0879   -0.0189 C   0  0  0  0  0
    6.5695   -0.1980   -0.0414 O   0  0  0  0  0
    4.4525   -1.1626   -0.0063 N   0  0  0  0  0
    3.0455   -1.0579    0.0110 C   0  0  0  0  0
    2.3257   -2.0609    0.0116 O   0  0  0  0  0
    5.0469   -2.4843   -0.0207 C   0  0  0  0  0
    5.2002    2.4337   -0.0062 N   0  0  0  0  0
    4.1252    3.2984    0.0161 C   0  0  0  0  0
    2.9848    2.6273    0.0353 N   0  0  0  0  0
    4.3061    4.7775    0.0336 C   0  0  0  0  0
    3.1560    5.5428   -0.6154 C   0  0  0  0  0
    3.3568    6.9650   -0.1109 C   0  0  0  0  0
    3.9439    6.8202    1.2925 C   0  0  0  0  0
    4.3274    5.3490    1.4499 C   0  0  0  0  0
    0.5223   -0.5188    0.0539 H   0  0  0  0  0
    0.7711    0.9938   -0.8443 H   0  0  0  0  0
    0.7947    0.9945    0.9441 H   0  0  0  0  0
    4.3050   -3.2859    0.0128 H   0  0  0  0  0
    5.7144   -2.5834    0.8420 H   0  0  0  0  0
    5.6457   -2.5924   -0.9313 H   0  0  0  0  0
    6.1803    2.6852   -0.0190 H   0  0  0  0  0
    5.2416    5.0420   -0.4786 H   0  0  0  0  0
    2.1804    5.1671   -0.2819 H   0  0  0  0  0
    3.1790    5.4861   -1.7084 H   0  0  0  0  0
    4.0695    7.4934   -0.7553 H   0  0  0  0  0
    2.4239    7.5368   -0.1111 H   0  0  0  0  0
    4.8186    7.4698    1.4074 H   0  0  0  0  0
    3.2176    7.1114    2.0590 H   0  0  0  0  0
    5.3066    5.2321    1.9265 H   0  0  0  0  0
    3.5929    4.8467    2.0928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
M  END

>  <Chemical Name>
8-Cyclopentyl-1,3-dimethylxanthine

>  <PubChem CID>
1917

>  <Formula>
C12H16N4O2

>  <Molecular Weight>
248.286000

>  <IUPAC Name>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)

>  <InChI Key>
SCVHFRLUNIOSGI-UHFFFAOYSA-N

