
 AC1OA4F2

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0331    0.2062    0.3377 C   0  0  0  0  0
    2.4734    0.0896    0.1955 N   0  0  0  0  0
    3.2529    1.2172    0.1123 C   0  0  0  0  0
    4.5980    1.1420   -0.0387 C   0  0  0  0  0
    5.3141   -0.0766   -0.1153 C   0  0  0  0  0
    6.5323   -0.1177   -0.2576 O   0  0  0  0  0
    4.4848   -1.1978   -0.0138 N   0  0  0  0  0
    3.0807   -1.1698    0.1234 C   0  0  0  0  0
    2.4179   -2.2090    0.1757 O   0  0  0  0  0
    5.1459   -2.4862   -0.0840 C   0  0  0  0  0
    5.0328    2.4325   -0.0904 N   0  0  0  0  0
    3.9251    3.2494    0.0318 C   0  0  0  0  0
    2.8269    2.5093    0.1659 N   0  0  0  0  0
    3.9563    4.7189    0.0400 C   0  0  0  0  0
    5.1194    5.4386   -0.2791 C   0  0  0  0  0
    5.1253    6.8386   -0.2570 C   0  0  0  0  0
    3.9712    7.5405    0.0839 C   0  0  0  0  0
    2.8062    6.8462    0.3979 C   0  0  0  0  0
    2.8016    5.4525    0.3708 C   0  0  0  0  0
    1.6108    4.8475    0.6853 O   0  0  0  0  0
    0.5500   -0.7706    0.4223 H   0  0  0  0  0
    0.6303    0.7211   -0.5402 H   0  0  0  0  0
    0.8080    0.7865    1.2380 H   0  0  0  0  0
    4.4611   -3.3242    0.0653 H   0  0  0  0  0
    5.9286   -2.5288    0.6807 H   0  0  0  0  0
    5.6203   -2.5841   -1.0661 H   0  0  0  0  0
    5.9953    2.7258   -0.1861 H   0  0  0  0  0
    6.0400    4.9359   -0.5601 H   0  0  0  0  0
    6.0330    7.3825   -0.5089 H   0  0  0  0  0
    3.9763    8.6274    0.1015 H   0  0  0  0  0
    1.9001    7.3848    0.6611 H   0  0  0  0  0
    1.7409    3.8800    0.5726 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  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 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
AC1OA4F2

>  <PubChem CID>
936355

>  <Formula>
C13H12N4O3

>  <Molecular Weight>
272.264000

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

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-5-3-4-6-8(7)18/h3-6,18H,1-2H3,(H,14,15)

>  <InChI Key>
AQYLAPWVIRRDFG-UHFFFAOYSA-N

