
 CHEMBL1098419

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.8028    4.9306    6.8500 C   0  0  0  0  0
    2.1158    5.1305    6.2787 N   0  0  0  0  0
    2.1785    5.0339    4.8843 C   0  0  0  0  0
    3.3694    4.6061    4.2377 C   0  0  0  0  0
    3.4250    4.5310    2.8457 C   0  0  0  0  0
    2.3193    4.8462    2.0581 C   0  0  0  0  0
    1.2021    5.2556    2.7725 C   0  0  0  0  0
    1.1037    5.3507    4.1150 N   0  0  0  0  0
   -0.2344    5.6952    1.9365 Cl  0  0  0  0  0
    4.7157    4.1257    2.5696 N   0  0  0  0  0
    5.3293    3.8872    3.7730 C   0  0  0  0  0
    4.5640    4.1971    4.7927 N   0  0  0  0  0
    5.2933    3.8757    1.2517 C   0  0  0  0  0
    5.5052    5.0862    0.3410 C   0  0  0  0  0
    6.8035    5.6663    0.8722 C   0  0  0  0  0
    7.5915    4.4216    1.2947 C   0  0  0  0  0
    6.6315    3.3315    1.4079 O   0  0  0  0  0
    8.7368    4.0020    0.3705 C   0  0  0  0  0
    8.2698    3.8971   -0.9709 O   0  0  0  0  0
    9.2643    3.2855   -2.0816 P   0  0  0  0  0
    8.6163    3.1234   -3.4152 O   0  0  0  0  0
   10.4245    4.3893   -2.1478 O   0  0  0  0  0
    9.9292    2.0121   -1.4332 O   0  0  0  0  0
   11.1690    1.1791   -1.9604 P   0  0  0  0  0
   11.4605   -0.0648   -1.1871 O   0  0  0  0  0
   10.7685    0.7998   -3.4638 O   0  0  0  0  0
   12.3900    2.1718   -2.1520 O   0  0  0  0  0
   13.1482    2.8328   -0.9320 P   0  0  0  0  0
   12.3140    3.4490    0.1371 O   0  0  0  0  0
   14.1764    1.7342   -0.4132 O   0  0  0  0  0
   14.1395    3.8737   -1.6305 O   0  0  0  0  0
    7.4300    6.4946   -0.1012 O   0  0  0  0  0
    4.4641    6.0460    0.2803 O   0  0  0  0  0
    0.8792    4.9491    7.9420 H   0  0  0  0  0
    0.3814    3.9611    6.5621 H   0  0  0  0  0
    0.1123    5.7288    6.5582 H   0  0  0  0  0
    2.8711    4.5858    6.6908 H   0  0  0  0  0
    2.3265    4.8026    0.9774 H   0  0  0  0  0
    6.3309    3.4851    3.8558 H   0  0  0  0  0
    4.6591    3.1171    0.7804 H   0  0  0  0  0
    5.6611    4.7340   -0.6864 H   0  0  0  0  0
    6.6028    6.3008    1.7434 H   0  0  0  0  0
    8.0066    4.5768    2.2973 H   0  0  0  0  0
    9.1245    3.0309    0.6938 H   0  0  0  0  0
    9.5431    4.7414    0.4065 H   0  0  0  0  0
   10.2521    4.9890   -2.9001 H   0  0  0  0  0
   10.9288   -0.1493   -3.6283 H   0  0  0  0  0
   14.6523    2.0265    0.3848 H   0  0  0  0  0
   13.6923    4.7139   -1.8373 H   0  0  0  0  0
    7.6077    5.9436   -0.8879 H   0  0  0  0  0
    4.8516    6.8667   -0.0821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098419

>  <PubChem CID>
46222216

>  <Formula>
C12H18ClN4O13P3

>  <Molecular Weight>
554.662000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-[6-chloro-4-(methylamino)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CNC1=C2C(=CC(=N1)Cl)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CNC1=C2C(=CC(=N1)Cl)N(C=N2)[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/C12H18ClN4O13P3/c1-14-11-8-5(2-7(13)16-11)17(4-15-8)12-10(19)9(18)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6,9-10,12,18-19H,3H2,1H3,(H,14,16)(H,23,24)(H,25,26)(H2,20,21,22)/t6-,9-,10-,12-/m1/s1

>  <InChI Key>
DXQCPTWZCMIQBQ-XYHAGOFUSA-N

