
 CHEMBL593842

 56 58  0  0  0  0  0  0  0  0999 V2000
    2.1823    6.6418   -2.8443 C   0  0  0  0  0
    2.6135    6.1615   -1.6729 C   0  0  0  0  0
    2.1453    6.6472   -0.4672 N   0  0  0  0  0
    1.1880    7.6526   -0.4136 C   0  0  0  0  0
    0.7329    8.1064    0.6313 O   0  0  0  0  0
    0.7415    8.1180   -1.6232 N   0  0  0  0  0
    1.1799    7.7124   -2.8522 C   0  0  0  0  0
    0.7757    8.1995   -3.8974 O   0  0  0  0  0
    2.6642    6.1601    0.8158 C   0  0  0  0  0
    1.6405    5.3577    1.6495 C   0  0  0  0  0
    2.5740    4.5493    2.5334 C   0  0  0  0  0
    3.6637    4.1722    1.5179 C   0  0  0  0  0
    3.8191    5.3061    0.6300 O   0  0  0  0  0
    5.0209    3.7647    2.0865 C   0  0  0  0  0
    5.5927    4.8274    2.8349 O   0  0  0  0  0
    7.1101    4.6480    3.3347 P   0  0  0  0  0
    7.3414    3.3900    4.1044 O   0  0  0  0  0
    7.9223    4.7540    1.9607 O   0  0  0  0  0
    7.4243    6.0119    4.0746 O   0  0  0  0  0
    8.7882    6.3050    4.8240 P   0  0  0  0  0
   10.0001    6.3988    3.9593 O   0  0  0  0  0
    8.5009    7.7153    5.5338 O   0  0  0  0  0
    8.8584    5.2999    6.0642 O   0  0  0  0  0
   10.0330    5.3154    6.8534 C   0  0  0  0  0
    9.9828    4.1960    7.8833 C   0  0  0  0  0
    9.9240    2.7813    7.2897 C   0  0  0  0  0
   10.5000    1.9732    8.4324 C   0  0  0  0  0
   11.5989    2.9190    8.9386 C   0  0  0  0  0
   11.1506    4.2595    8.7321 O   0  0  0  0  0
   11.8091    2.7057   10.3251 O   0  0  0  0  0
    9.4996    1.7603    9.4390 O   0  0  0  0  0
   10.7709    2.6455    6.1457 O   0  0  0  0  0
    3.0212    5.3822    3.6009 O   0  0  0  0  0
    0.8674    4.4535    0.8442 O   0  0  0  0  0
    2.5452    6.2842   -3.8002 H   0  0  0  0  0
    3.3611    5.3746   -1.6473 H   0  0  0  0  0
    0.0539    8.8547   -1.6009 H   0  0  0  0  0
    3.0130    7.0280    1.3899 H   0  0  0  0  0
    0.9571    6.0038    2.2082 H   0  0  0  0  0
    2.1045    3.6584    2.9613 H   0  0  0  0  0
    3.2966    3.3479    0.8921 H   0  0  0  0  0
    5.6967    3.5142    1.2621 H   0  0  0  0  0
    4.9132    2.8907    2.7363 H   0  0  0  0  0
    7.7123    5.5589    1.4538 H   0  0  0  0  0
    9.2963    8.2784    5.5107 H   0  0  0  0  0
   10.1110    6.2830    7.3624 H   0  0  0  0  0
   10.9209    5.2220    6.2183 H   0  0  0  0  0
    9.1113    4.3421    8.5351 H   0  0  0  0  0
    8.8992    2.5084    7.0174 H   0  0  0  0  0
   10.9090    1.0006    8.1440 H   0  0  0  0  0
   12.5365    2.7778    8.3896 H   0  0  0  0  0
   12.5257    3.3222   10.5553 H   0  0  0  0  0
    9.9773    1.8750   10.2884 H   0  0  0  0  0
   10.3299    2.0155    5.5456 H   0  0  0  0  0
    3.7902    4.9551    4.0205 H   0  0  0  0  0
    0.3954    5.0053    0.1939 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 44  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 45  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593842

>  <PubChem CID>
46226477

>  <Formula>
C14H22N2O16P2

>  <Molecular Weight>
536.276000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

>  <XlogP>
-6.200

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@H](O3)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C14H22N2O16P2/c17-7-1-2-16(14(23)15-7)12-10(20)8(18)5(30-12)3-28-33(24,25)32-34(26,27)29-4-6-9(19)11(21)13(22)31-6/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H,15,17,23)/t5-,6-,8-,9-,10-,11+,12-,13+/m1/s1

>  <InChI Key>
SKYUZXPVTIYYCT-NWBHGABRSA-N

