
 CHEMBL1083256

 97 99  0  0  0  0  0  0  0  0999 V2000
    0.4508    1.4439   -0.4218 C   0  0  0  0  0
    1.4192    2.2042    0.4799 C   0  0  0  0  0
    2.2086    3.2074   -0.2577 N   0  0  0  0  0
    3.2123    2.5768   -1.1323 C   0  0  0  0  0
    3.0953    3.1337   -2.5456 C   0  0  0  0  0
    2.8239    4.1473    0.6999 C   0  0  0  0  0
    3.4573    5.3643    0.0336 C   0  0  0  0  0
    3.9038   -2.8832    2.2355 C   0  0  0  0  0
    3.4954   -1.9225    1.2586 O   0  0  0  0  0
    3.7053   -0.6409    1.7894 N   0  0  0  0  0
    4.9452   -0.0971    1.5241 C   0  0  0  0  0
    5.4881    0.6201    2.4626 N   0  0  0  0  0
    6.7387    1.1605    2.2858 C   0  0  0  0  0
    7.2618    1.8114    3.1894 O   0  0  0  0  0
    7.3924    0.9601    1.0693 N   0  0  0  0  0
    6.8087    0.2141    0.0666 C   0  0  0  0  0
    5.6071   -0.3308    0.2214 C   0  0  0  0  0
    8.7538    1.4369    0.8819 C   0  0  0  0  0
    9.0395    2.9526    0.9218 C   0  0  0  0  0
   10.5557    2.9204    1.0994 C   0  0  0  0  0
   10.7362    1.7196    2.0508 C   0  0  0  0  0
    9.6279    0.8175    1.8336 O   0  0  0  0  0
   12.0261    0.9308    1.8745 C   0  0  0  0  0
   13.1648    1.7635    1.9970 O   0  0  0  0  0
   14.3076    1.5875    0.8779 P   0  0  0  0  0
   14.4724    0.2166    0.3256 O   0  0  0  0  0
   13.8333    2.6795   -0.2018 O   0  0  0  0  0
   15.5479    2.3073    1.5426 O   0  0  0  0  0
   17.0397    2.2444    1.0068 P   0  0  0  0  0
   17.7081    0.9313    1.2193 O   0  0  0  0  0
   16.8878    2.7157   -0.5140 O   0  0  0  0  0
   17.7006    3.4964    1.7207 O   0  0  0  0  0
   19.1739    4.0179    1.4880 P   0  0  0  0  0
   20.2683    3.0351    1.2645 O   0  0  0  0  0
   18.9912    5.1053    0.3226 O   0  0  0  0  0
   19.4178    5.0031    2.7386 O   0  0  0  0  0
   20.7156    5.5542    2.8654 C   0  0  0  0  0
   20.7939    6.4304    4.1083 C   0  0  0  0  0
   20.6939    5.7000    5.4541 C   0  0  0  0  0
   21.3607    6.7033    6.3876 C   0  0  0  0  0
   22.5003    7.2221    5.4837 C   0  0  0  0  0
   22.0495    7.1369    4.1152 O   0  0  0  0  0
   22.9685    8.5753    5.7630 N   0  0  0  0  0
   22.2463    9.6759    5.3402 C   0  0  0  0  0
   22.6725   10.9237    5.5439 C   0  0  0  0  0
   23.9643   11.1308    6.2154 C   0  0  0  0  0
   24.4041   12.2576    6.4069 O   0  0  0  0  0
   24.6155    9.9984    6.6085 N   0  0  0  0  0
   24.1726    8.7128    6.4393 C   0  0  0  0  0
   24.8235    7.7688    6.8804 O   0  0  0  0  0
   20.4055    7.7159    6.7334 O   0  0  0  0  0
   21.3947    4.4567    5.4882 O   0  0  0  0  0
   11.1961    2.7257   -0.1771 O   0  0  0  0  0
    8.4805    3.7037    1.9940 O   0  0  0  0  0
   -0.1623    0.7657    0.1812 H   0  0  0  0  0
    0.9666    0.8393   -1.1732 H   0  0  0  0  0
   -0.2243    2.1332   -0.9399 H   0  0  0  0  0
    2.0717    1.5039    1.0130 H   0  0  0  0  0
    0.8047    2.7035    1.2399 H   0  0  0  0  0
    3.0828    1.4897   -1.1915 H   0  0  0  0  0
    4.2339    2.7195   -0.7587 H   0  0  0  0  0
    2.0989    2.9487   -2.9610 H   0  0  0  0  0
    3.8264    2.6490   -3.2008 H   0  0  0  0  0
    3.2831    4.2110   -2.5777 H   0  0  0  0  0
    3.5667    3.6384    1.3275 H   0  0  0  0  0
    2.0480    4.5323    1.3739 H   0  0  0  0  0
    4.3382    5.0958   -0.5569 H   0  0  0  0  0
    3.7800    6.0803    0.7968 H   0  0  0  0  0
    2.7407    5.8736   -0.6193 H   0  0  0  0  0
    3.3406   -2.7528    3.1651 H   0  0  0  0  0
    4.9790   -2.8071    2.4265 H   0  0  0  0  0
    3.6926   -3.8800    1.8389 H   0  0  0  0  0
    3.4052   -0.5116    2.7535 H   0  0  0  0  0
    7.3646    0.0681   -0.8555 H   0  0  0  0  0
    5.1116   -0.9260   -0.5332 H   0  0  0  0  0
    9.1035    1.0741   -0.0949 H   0  0  0  0  0
    8.7234    3.4281   -0.0117 H   0  0  0  0  0
   10.9693    3.8325    1.5425 H   0  0  0  0  0
   10.6564    2.0753    3.0856 H   0  0  0  0  0
   12.0079    0.4120    0.9084 H   0  0  0  0  0
   12.0904    0.1463    2.6367 H   0  0  0  0  0
   12.9090    2.4788   -0.4768 H   0  0  0  0  0
   16.2288    3.4186   -0.6606 H   0  0  0  0  0
   18.4821    5.8775    0.6236 H   0  0  0  0  0
   20.9372    6.1581    1.9777 H   0  0  0  0  0
   21.4658    4.7571    2.8973 H   0  0  0  0  0
   20.0039    7.1917    4.0607 H   0  0  0  0  0
   19.6498    5.5013    5.7165 H   0  0  0  0  0
   21.7436    6.2586    7.3115 H   0  0  0  0  0
   23.3402    6.5199    5.5473 H   0  0  0  0  0
   21.3048    9.4864    4.8312 H   0  0  0  0  0
   22.1227   11.7994    5.2263 H   0  0  0  0  0
   25.5026   10.1163    7.0727 H   0  0  0  0  0
   20.8521    8.3163    7.3580 H   0  0  0  0  0
   22.2279    4.5238    4.9871 H   0  0  0  0  0
   10.9568    3.5143   -0.7083 H   0  0  0  0  0
    8.1662    3.0818    2.6900 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  2 59  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 60  1  0  0  0
  4 61  1  0  0  0
  5 62  1  0  0  0
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  5 64  1  0  0  0
  6  7  1  0  0  0
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  7 67  1  0  0  0
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  7 69  1  0  0  0
  8  9  1  0  0  0
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  8 71  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083256

>  <PubChem CID>
46890112

>  <Formula>
C25H43N6O20P3

>  <Molecular Weight>
840.562000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCN(CC)CC.CONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.CONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C19H28N5O20P3.C6H15N/c1-38-22-10-2-4-23(18(30)20-10)16-14(28)12(26)8(41-16)6-39-45(32,33)43-47(36,37)44-46(34,35)40-7-9-13(27)15(29)17(42-9)24-5-3-11(25)21-19(24)31;1-4-7(5-2)6-3/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,20,22,30)(H,21,25,31);4-6H2,1-3H3/t8-,9-,12-,13-,14-,15-,16-,17-;/m1./s1

>  <InChI Key>
CSFOGBZJBHSYFU-CNAMJEKYSA-N

