
 CHEMBL393101

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.9441   -0.6864    2.6155 C   0  0  0  0  0
    1.8944    0.0077    1.9669 C   0  0  0  0  0
    1.6069    1.0029    1.0212 N   0  0  0  0  0
    0.2835    1.3506    0.6748 C   0  0  0  0  0
    0.0052    2.2334   -0.1330 O   0  0  0  0  0
   -0.7446    0.5995    1.3713 C   0  0  0  0  0
   -0.3912   -0.3701    2.2932 C   0  0  0  0  0
   -1.5239   -0.9383    2.8024 O   0  0  0  0  0
   -2.5841   -0.3289    2.2070 C   0  0  0  0  0
   -2.1578    0.6319    1.3183 C   0  0  0  0  0
    2.6766    1.6734    0.2773 C   0  0  0  0  0
    2.7470    3.2131    0.4551 C   0  0  0  0  0
    4.2306    3.4585    0.2332 C   0  0  0  0  0
    4.8147    2.2637    0.9887 C   0  0  0  0  0
    3.9786    1.1396    0.6416 O   0  0  0  0  0
    6.2828    1.9419    0.7357 C   0  0  0  0  0
    6.5376    1.6720   -0.6398 O   0  0  0  0  0
    8.0436    1.2159   -0.9889 P   0  0  0  0  0
    9.0859    2.1708   -0.5290 O   0  0  0  0  0
    8.1099   -0.2321   -0.3072 O   0  0  0  0  0
    8.0076    0.8834   -2.5386 O   0  0  0  0  0
    9.2915    0.5660   -3.4141 P   0  0  0  0  0
   10.3642    1.5967   -3.4522 O   0  0  0  0  0
    9.8088   -0.8369   -2.8337 O   0  0  0  0  0
    8.7484    0.1633   -4.8526 O   0  0  0  0  0
    8.1654    1.2655   -5.8284 P   0  0  0  0  0
    7.1269    2.1694   -5.2614 O   0  0  0  0  0
    9.4162    2.0316   -6.4499 O   0  0  0  0  0
    7.6193    0.4331   -7.0777 O   0  0  0  0  0
    4.4894    3.4429   -1.1707 O   0  0  0  0  0
    2.4002    3.6383    1.7817 O   0  0  0  0  0
    1.1703   -1.4573    3.3410 H   0  0  0  0  0
    2.9407   -0.2032    2.1675 H   0  0  0  0  0
   -3.5575   -0.6851    2.5155 H   0  0  0  0  0
   -2.7816    1.2690    0.7082 H   0  0  0  0  0
    2.5388    1.4366   -0.7856 H   0  0  0  0  0
    2.1122    3.7449   -0.2606 H   0  0  0  0  0
    4.5857    4.4070    0.6474 H   0  0  0  0  0
    4.6918    2.4171    2.0691 H   0  0  0  0  0
    6.5577    1.0550    1.3165 H   0  0  0  0  0
    6.9092    2.7816    1.0530 H   0  0  0  0  0
    7.3995   -0.8251   -0.6115 H   0  0  0  0  0
   10.7839   -0.8628   -2.7927 H   0  0  0  0  0
    9.7490    2.7471   -5.8722 H   0  0  0  0  0
    6.8766    0.8966   -7.5048 H   0  0  0  0  0
    5.3879    3.0899   -1.3151 H   0  0  0  0  0
    1.4306    3.5583    1.8459 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
 31 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL393101

>  <PubChem CID>
44439746

>  <Formula>
C12H16NO15P3

>  <Molecular Weight>
507.173000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxofuro[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CN(C(=O)C2=C1OC=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)C2=C1OC=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H16NO15P3/c14-9-8(5-25-30(20,21)28-31(22,23)27-29(17,18)19)26-12(10(9)15)13-3-1-7-6(11(13)16)2-4-24-7/h1-4,8-10,12,14-15H,5H2,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9-,10-,12-/m1/s1

>  <InChI Key>
BLEONBFGYDTTBD-DNRKLUKYSA-N

