
 CHEMBL25303

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9577    0.1364   -0.0263 C   0  0  0  0  0
    2.4072    0.0729    0.0065 N   0  0  0  0  0
    3.1469    1.2306    0.0208 C   0  0  0  0  0
    4.5057    1.2064    0.0048 C   0  0  0  0  0
    5.2700    0.0144   -0.0118 C   0  0  0  0  0
    6.4959    0.0139   -0.0626 O   0  0  0  0  0
    4.4769   -1.1352    0.0338 N   0  0  0  0  0
    3.0677   -1.1553   -0.0279 C   0  0  0  0  0
    2.4600   -2.2277   -0.1206 O   0  0  0  0  0
    5.1670   -2.4218    0.0046 C   0  0  0  0  0
    5.4128   -2.9099   -1.4272 C   0  0  0  0  0
    4.2065   -3.1048   -2.1611 O   0  0  0  0  0
    4.8939    2.5135   -0.0022 N   0  0  0  0  0
    3.7454    3.2629    0.0183 C   0  0  0  0  0
    2.6666    2.5047    0.0331 N   0  0  0  0  0
    0.5068   -0.8595   -0.0095 H   0  0  0  0  0
    0.6430    0.6485   -0.9412 H   0  0  0  0  0
    0.6036    0.6941    0.8468 H   0  0  0  0  0
    4.5650   -3.1606    0.5464 H   0  0  0  0  0
    6.1256   -2.3362    0.5288 H   0  0  0  0  0
    5.9448   -3.8660   -1.4034 H   0  0  0  0  0
    6.0271   -2.1951   -1.9835 H   0  0  0  0  0
    3.4656   -3.2204   -1.5308 H   0  0  0  0  0
    5.8456    2.8575   -0.0218 H   0  0  0  0  0
    3.7601    4.3454    0.0187 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4 13  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 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL25303

>  <PubChem CID>
6424576

>  <Formula>
C8H10N4O3

>  <Molecular Weight>
210.193000

>  <IUPAC Name>
1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione

>  <XlogP>
-0.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C8H10N4O3/c1-11-6-5(9-4-10-6)7(14)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10)

>  <InChI Key>
SXRDFSLBAAYEPE-UHFFFAOYSA-N

