
 102284-70-8

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.8952    0.8703   -1.4637 C   0  0  0  0  0
    2.4054    1.0368   -1.4409 C   0  0  0  0  0
    2.9391    1.1214   -0.0103 C   0  0  0  0  0
    4.3893    1.2859    0.0131 N   0  0  0  0  0
    5.2219    0.1924   -0.0007 C   0  0  0  0  0
    6.5780    0.3211   -0.0089 C   0  0  0  0  0
    7.2370    1.5798   -0.0080 C   0  0  0  0  0
    8.4584    1.6939    0.0367 O   0  0  0  0  0
    6.3499    2.6621   -0.0454 N   0  0  0  0  0
    4.9436    2.5678   -0.0175 C   0  0  0  0  0
    4.2323    3.5770   -0.0162 O   0  0  0  0  0
    6.9336    3.9997   -0.0349 C   0  0  0  0  0
    7.1648    4.4967    1.3943 C   0  0  0  0  0
    7.7682    5.8913    1.4095 C   0  0  0  0  0
    7.0546   -0.9604   -0.0225 N   0  0  0  0  0
    5.9625   -1.7918   -0.0185 C   0  0  0  0  0
    4.8336   -1.1130   -0.0017 N   0  0  0  0  0
    8.4402   -1.3955   -0.0343 C   0  0  0  0  0
    8.9586   -1.5382   -1.4011 C   0  0  0  0  0
    9.3819   -1.6544   -2.5179 C   0  0  0  0  0
    0.5365    0.8079   -2.4959 H   0  0  0  0  0
    0.3997    1.7196   -0.9826 H   0  0  0  0  0
    0.5936   -0.0444   -0.9435 H   0  0  0  0  0
    2.6790    1.9412   -1.9972 H   0  0  0  0  0
    2.8692    0.1927   -1.9648 H   0  0  0  0  0
    2.6697    0.2233    0.5588 H   0  0  0  0  0
    2.4751    1.9701    0.5062 H   0  0  0  0  0
    6.2744    4.6937   -0.5694 H   0  0  0  0  0
    7.8844    3.9847   -0.5810 H   0  0  0  0  0
    7.8324    3.8090    1.9269 H   0  0  0  0  0
    6.2177    4.5060    1.9466 H   0  0  0  0  0
    8.7322    5.9075    0.8911 H   0  0  0  0  0
    7.9311    6.2222    2.4400 H   0  0  0  0  0
    7.1030    6.6115    0.9226 H   0  0  0  0  0
    6.0475   -2.8714   -0.0316 H   0  0  0  0  0
    8.4827   -2.3555    0.4930 H   0  0  0  0  0
    9.0304   -0.6849    0.5510 H   0  0  0  0  0
    9.7567   -1.7509   -3.5122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  3  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
102284-70-8

>  <PubChem CID>
11637638

>  <Formula>
C14H18N4O2

>  <Molecular Weight>
274.324000

>  <IUPAC Name>
1,3-dipropyl-7-prop-2-ynylpurine-2,6-dione

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC#C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC#C

>  <InChI Std. ID>
InChI=1S/C14H18N4O2/c1-4-7-16-10-15-12-11(16)13(19)18(9-6-3)14(20)17(12)8-5-2/h1,10H,5-9H2,2-3H3

>  <InChI Key>
ZJNGTKZTSFZGPQ-UHFFFAOYSA-N

