
 CHEMBL608026

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.2010    0.0347    0.3287 C   0  0  0  0  0
    2.6410   -0.1020    0.2045 N   0  0  0  0  0
    3.4442    1.0129    0.2394 C   0  0  0  0  0
    4.7962    0.9336    0.1074 C   0  0  0  0  0
    5.4784   -0.3004   -0.0593 C   0  0  0  0  0
    6.6999   -0.3783   -0.1650 O   0  0  0  0  0
    4.6228   -1.4055   -0.0939 N   0  0  0  0  0
    3.2184   -1.3551   -0.0043 C   0  0  0  0  0
    2.5310   -2.3748   -0.1101 O   0  0  0  0  0
    5.2435   -2.6988   -0.3081 C   0  0  0  0  0
    5.2451    2.2339    0.1600 N   0  0  0  0  0
    4.1237    3.0141    0.3471 C   0  0  0  0  0
    3.0214    2.2911    0.4002 N   0  0  0  0  0
    4.1620    4.3384    0.4692 O   0  0  0  0  0
    2.9184    4.9330    0.8208 C   0  0  0  0  0
    6.6395    2.6446    0.0786 C   0  0  0  0  0
    7.3173    2.4446   -1.2957 C   0  0  0  0  0
    8.3373    3.5712   -1.2828 C   0  0  0  0  0
    7.5072    4.6848   -0.6393 C   0  0  0  0  0
    6.7999    4.0434    0.4435 O   0  0  0  0  0
    8.3072    5.8628   -0.0983 C   0  0  0  0  0
    9.2000    5.4203    0.9260 O   0  0  0  0  0
    9.4599    3.1586   -0.5017 O   0  0  0  0  0
    6.4196    2.6296   -2.3974 O   0  0  0  0  0
    0.7024   -0.9369    0.3775 H   0  0  0  0  0
    0.8206    0.5817   -0.5396 H   0  0  0  0  0
    0.9686    0.5899    1.2432 H   0  0  0  0  0
    4.5822   -3.5260   -0.0375 H   0  0  0  0  0
    6.1622   -2.7789    0.2817 H   0  0  0  0  0
    5.5031   -2.7819   -1.3686 H   0  0  0  0  0
    2.1663    4.7633    0.0428 H   0  0  0  0  0
    3.0728    6.0119    0.9147 H   0  0  0  0  0
    2.5636    4.5567    1.7872 H   0  0  0  0  0
    7.1770    2.0861    0.8546 H   0  0  0  0  0
    7.7727    1.4546   -1.3826 H   0  0  0  0  0
    8.6903    3.8559   -2.2784 H   0  0  0  0  0
    6.7575    5.0578   -1.3488 H   0  0  0  0  0
    7.6463    6.6173    0.3399 H   0  0  0  0  0
    8.8994    6.3304   -0.8907 H   0  0  0  0  0
    8.6196    5.0959    1.6452 H   0  0  0  0  0
    9.7782    3.9339    0.0107 H   0  0  0  0  0
    6.8661    2.2748   -3.1878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608026

>  <PubChem CID>
46875695

>  <Formula>
C13H18N4O7

>  <Molecular Weight>
342.308000

>  <IUPAC Name>
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methoxy-1,3-dimethylpurine-2,6-dione

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OC)C3C(C(C(O3)CO)O)O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OC)C3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <InChI Std. ID>
InChI=1S/C13H18N4O7/c1-15-9-6(10(21)16(2)13(15)22)17(12(14-9)23-3)11-8(20)7(19)5(4-18)24-11/h5,7-8,11,18-20H,4H2,1-3H3/t5-,7-,8-,11?/m1/s1

>  <InChI Key>
BSVUMWYISNZPDL-YNJARDAQSA-N

