
 14114-46-6

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5995   -0.2252    0.2035 C   0  0  0  0  0
    2.0339   -0.1167    0.1223 N   0  0  0  0  0
    2.7563    1.0465    0.0785 C   0  0  0  0  0
    4.0518    0.8118    0.0086 N   0  0  0  0  0
    4.1507   -0.5466    0.0104 C   0  0  0  0  0
    2.9300   -1.1458    0.0767 C   0  0  0  0  0
    2.7553   -2.5557    0.0894 C   0  0  0  0  0
    1.6495   -3.0867    0.1337 O   0  0  0  0  0
    3.9653   -3.2528    0.0332 N   0  0  0  0  0
    5.2462   -2.6714   -0.0400 C   0  0  0  0  0
    6.2643   -3.3664   -0.1036 O   0  0  0  0  0
    5.3129   -1.2763   -0.0491 N   0  0  0  0  0
    6.5940   -0.5970   -0.1216 C   0  0  0  0  0
    3.8928   -4.7015    0.0797 C   0  0  0  0  0
    3.9211   -5.1819    1.4721 C   0  0  0  0  0
    3.9456   -5.5715    2.6085 C   0  0  0  0  0
    0.1592    0.7749    0.2308 H   0  0  0  0  0
    0.3424   -0.7657    1.1178 H   0  0  0  0  0
    0.2406   -0.7616   -0.6784 H   0  0  0  0  0
    2.2959    2.0264    0.1002 H   0  0  0  0  0
    7.4295   -1.3015   -0.1386 H   0  0  0  0  0
    6.7044    0.0537    0.7517 H   0  0  0  0  0
    6.6263    0.0058   -1.0348 H   0  0  0  0  0
    4.7251   -5.1407   -0.4816 H   0  0  0  0  0
    2.9731   -5.0438   -0.4085 H   0  0  0  0  0
    3.9707   -5.9154    3.6164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  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 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 16  3  0  0  0
 16 26  1  0  0  0
M  END

>  <Chemical Name>
14114-46-6

>  <PubChem CID>
99562

>  <Formula>
C10H10N4O2

>  <Molecular Weight>
218.216000

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

>  <XlogP>
0.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C

>  <Isomeric SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C

>  <InChI Std. ID>
InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3

>  <InChI Key>
IORPOFJLSIHJOG-UHFFFAOYSA-N

