
 BRN 0240672

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9968   -0.0831    0.0271 C   0  0  0  0  0
    2.4444   -0.1688    0.0229 N   0  0  0  0  0
    2.9807   -1.4606    0.0070 C   0  0  0  0  0
    2.3181   -2.4931   -0.0006 O   0  0  0  0  0
    4.3966   -1.4628   -0.0091 C   0  0  0  0  0
    5.1500   -0.3337    0.0102 C   0  0  0  0  0
    6.4820   -0.6130   -0.0466 N   0  0  0  0  0
    6.5382   -1.9312   -0.0734 C   0  0  0  0  0
    5.2874   -2.4947   -0.0517 N   0  0  0  0  0
    4.5836    0.9167    0.0421 N   0  0  0  0  0
    3.1880    1.0297    0.0078 C   0  0  0  0  0
    2.6367    2.1327   -0.0351 O   0  0  0  0  0
    5.4180    2.1220    0.0577 C   0  0  0  0  0
    6.0188    2.4355   -1.3161 C   0  0  0  0  0
    7.1771    1.6492   -1.5921 O   0  0  0  0  0
    0.6322    0.9456    0.0762 H   0  0  0  0  0
    0.6107   -0.6363    0.8897 H   0  0  0  0  0
    0.6124   -0.5551   -0.8831 H   0  0  0  0  0
    7.4408   -2.5282   -0.1121 H   0  0  0  0  0
    5.0626   -3.4816   -0.0728 H   0  0  0  0  0
    6.2073    1.9806    0.8057 H   0  0  0  0  0
    4.8094    2.9734    0.3802 H   0  0  0  0  0
    6.3381    3.4821   -1.3463 H   0  0  0  0  0
    5.2923    2.2765   -2.1194 H   0  0  0  0  0
    7.0580    0.7767   -1.1585 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 11  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
M  END

>  <Chemical Name>
BRN 0240672

>  <PubChem CID>
208041

>  <Formula>
C8H10N4O3

>  <Molecular Weight>
210.193000

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

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=O)C2=C(N=CN2)N(C1=O)CCO

>  <Isomeric SMILES>
CN1C(=O)C2=C(N=CN2)N(C1=O)CCO

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

>  <InChI Key>
XXSKBKUNDLWMML-UHFFFAOYSA-N

