
 CHEMBL594703

 83 85  0  0  0  0  0  0  0  0999 V2000
   10.5582    3.5900    5.1775 C   0  0  0  0  0
    9.4223    2.5631    5.2300 C   0  0  0  0  0
    9.8724    1.1911    4.7071 C   0  0  0  0  0
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    6.9886    3.4396    2.7447 N   0  0  0  0  0
    6.5984    3.3016    1.3530 C   0  0  0  0  0
    6.6513    4.6071    0.5493 C   0  0  0  0  0
    7.9600    5.2270    0.5356 N   0  0  0  0  0
    8.2920    6.2774   -0.2938 C   0  0  0  0  0
    7.5157    6.7435   -1.1263 O   0  0  0  0  0
    9.6963    6.8836   -0.0209 C   0  0  0  0  0
   10.8373    5.8569   -0.0792 C   0  0  0  0  0
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   11.2849    9.2642   -4.1581 P   0  0  0  0  0
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   10.1429    8.6592   -5.0989 O   0  0  0  0  0
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    7.3066   11.9222    0.1065 C   0  0  0  0  0
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    7.1109   11.2997    1.4134 N   0  0  0  0  0
    6.0606   10.4175    1.5880 C   0  0  0  0  0
    5.8426    9.7952    2.7482 C   0  0  0  0  0
    6.7542   10.0498    3.8734 C   0  0  0  0  0
    6.5750    9.5251    4.9644 O   0  0  0  0  0
    7.7885   10.8991    3.6148 N   0  0  0  0  0
    8.0074   11.5649    2.4392 C   0  0  0  0  0
    8.9406   12.3653    2.3553 O   0  0  0  0  0
    7.5473   14.2089    1.1654 O   0  0  0  0  0
    7.4485   13.5078   -2.3774 O   0  0  0  0  0
   12.7345    7.4115   -1.5648 O   0  0  0  0  0
   12.3712    4.6968   -1.5158 O   0  0  0  0  0
   10.5305    4.6364    0.5918 O   0  0  0  0  0
   10.2268    4.5584    5.5675 H   0  0  0  0  0
   10.8999    3.7668    4.1529 H   0  0  0  0  0
   11.4206    3.2582    5.7664 H   0  0  0  0  0
   10.3679    1.2651    3.7341 H   0  0  0  0  0
    9.0137    0.5224    4.5780 H   0  0  0  0  0
   10.5865    0.7169    5.3885 H   0  0  0  0  0
    8.6395    3.3488    7.1113 H   0  0  0  0  0
    9.7771    2.0002    7.3198 H   0  0  0  0  0
    8.1173    1.7107    6.7542 H   0  0  0  0  0
    6.2909    3.5570    3.4661 H   0  0  0  0  0
    5.5759    2.9102    1.3489 H   0  0  0  0  0
    7.2424    2.5513    0.8788 H   0  0  0  0  0
    5.9539    5.3400    0.9709 H   0  0  0  0  0
    6.3467    4.4163   -0.4853 H   0  0  0  0  0
    8.7355    4.7346    0.9975 H   0  0  0  0  0
    9.6229    7.2234    1.0213 H   0  0  0  0  0
   11.7046    6.2708    0.4497 H   0  0  0  0  0
   10.4248    5.0327   -2.0464 H   0  0  0  0  0
   11.8621    6.6619   -3.2610 H   0  0  0  0  0
    9.5128    7.4596   -2.6924 H   0  0  0  0  0
    9.3828    9.2692   -5.2306 H   0  0  0  0  0
    8.4092   11.6758   -5.8529 H   0  0  0  0  0
   10.6683   13.3495   -2.3824 H   0  0  0  0  0
   10.9258   11.7143   -1.7237 H   0  0  0  0  0
    9.8718   13.1351   -0.0215 H   0  0  0  0  0
    8.4831   14.7914   -1.1452 H   0  0  0  0  0
    6.1273   13.7333   -0.2175 H   0  0  0  0  0
    6.6019   11.4765   -0.6090 H   0  0  0  0  0
    5.4062   10.2364    0.7391 H   0  0  0  0  0
    5.0274    9.1032    2.9093 H   0  0  0  0  0
    8.4235   11.0955    4.3716 H   0  0  0  0  0
    8.3071   13.7576    1.5928 H   0  0  0  0  0
    7.7506   12.6371   -2.7036 H   0  0  0  0  0
   12.7739    8.3638   -1.7809 H   0  0  0  0  0
   13.1460    5.2899   -1.4102 H   0  0  0  0  0
   11.2248    3.9963    0.3307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL594703

>  <PubChem CID>
46226463

>  <Formula>
C22H36N4O19P2

>  <Molecular Weight>
722.487000

>  <IUPAC Name>
tert-butyl N-[2-[[(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]ethyl]carbamate

>  <XlogP>
-5.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCNC(=O)C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C22H36N4O19P2/c1-22(2,3)43-21(35)24-6-5-23-17(33)16-13(30)12(29)15(32)19(42-16)44-47(38,39)45-46(36,37)40-8-9-11(28)14(31)18(41-9)26-7-4-10(27)25-20(26)34/h4,7,9,11-16,18-19,28-32H,5-6,8H2,1-3H3,(H,23,33)(H,24,35)(H,36,37)(H,38,39)(H,25,27,34)/t9-,11-,12+,13+,14-,15-,16+,18-,19-/m1/s1

>  <InChI Key>
DUQNIUZYFQKFRA-HSIGMSJXSA-N

