
 CHEMBL1083264

 92 93  0  0  0  0  0  0  0  0999 V2000
    0.3288    1.5106   -0.2770 C   0  0  0  0  0
    1.3500    2.3571    0.4775 C   0  0  0  0  0
    2.0871    3.2800   -0.4069 N   0  0  0  0  0
    3.0512    2.5615   -1.2587 C   0  0  0  0  0
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    2.7407    4.3175    0.4169 C   0  0  0  0  0
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    3.7895   -2.5994    2.7115 C   0  0  0  0  0
    3.4524   -1.7650    1.5995 O   0  0  0  0  0
    3.5966   -0.4244    1.9980 N   0  0  0  0  0
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    5.4137    0.8009    2.6570 N   0  0  0  0  0
    6.6837    1.2936    2.4767 C   0  0  0  0  0
    7.2362    1.9176    3.3798 O   0  0  0  0  0
    7.3221    1.0692    1.2549 N   0  0  0  0  0
    6.7050    0.3482    0.2538 C   0  0  0  0  0
    5.4856   -0.1566    0.4155 C   0  0  0  0  0
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    9.0442    2.9979    1.1091 C   0  0  0  0  0
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   10.7131    1.6902    2.1923 C   0  0  0  0  0
    9.5647    0.8325    1.9912 O   0  0  0  0  0
   11.9739    0.8562    1.9999 C   0  0  0  0  0
   13.1477    1.6371    2.1497 O   0  0  0  0  0
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   11.1442    2.6688   -0.0521 O   0  0  0  0  0
    8.5464    3.7568    2.2054 O   0  0  0  0  0
   -0.2503    0.9098    0.4325 H   0  0  0  0  0
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    0.7821    2.9320    1.2202 H   0  0  0  0  0
    2.8679    1.4807   -1.2597 H   0  0  0  0  0
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    3.6198    2.4518   -3.3383 H   0  0  0  0  0
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    1.9901    4.7755    1.0737 H   0  0  0  0  0
    4.2273    5.1259   -0.9612 H   0  0  0  0  0
    3.6835    6.2538    0.2806 H   0  0  0  0  0
    2.6224    5.8854   -1.0850 H   0  0  0  0  0
    3.0084   -2.5343    3.4750 H   0  0  0  0  0
    4.7605   -2.3257    3.1381 H   0  0  0  0  0
    3.8486   -3.6318    2.3567 H   0  0  0  0  0
    3.3006   -0.2333    2.9536 H   0  0  0  0  0
    7.2484    0.1864   -0.6727 H   0  0  0  0  0
    4.9630   -0.7321   -0.3357 H   0  0  0  0  0
    9.0221    1.1286    0.0732 H   0  0  0  0  0
    8.7237    3.4971    0.1895 H   0  0  0  0  0
   11.0307    3.7905    1.6714 H   0  0  0  0  0
   10.6608    2.0471    3.2285 H   0  0  0  0  0
   11.9394    0.3591    1.0229 H   0  0  0  0  0
   12.0028    0.0516    2.7432 H   0  0  0  0  0
   12.8288    2.4182   -0.3380 H   0  0  0  0  0
   17.1659    3.3486   -0.6278 H   0  0  0  0  0
   19.4979    4.7844   -0.6355 H   0  0  0  0  0
   21.4347    4.7815    2.1364 H   0  0  0  0  0
   22.0626    6.7383    0.8316 H   0  0  0  0  0
   19.0883    7.4729    0.6951 H   0  0  0  0  0
   19.6657    9.3576    2.2002 H   0  0  0  0  0
   19.0007    7.1945    3.3033 H   0  0  0  0  0
   21.2715    8.5851    4.8191 H   0  0  0  0  0
   20.1029    7.4891    5.5295 H   0  0  0  0  0
   18.4894    8.9245    5.1653 H   0  0  0  0  0
   22.2072    8.4193    2.7756 H   0  0  0  0  0
   21.1987    9.1814    0.1094 H   0  0  0  0  0
   20.9421    6.4495   -1.0885 H   0  0  0  0  0
   10.9481    3.4768   -0.5719 H   0  0  0  0  0
    8.2045    3.1391    2.8919 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083264

>  <PubChem CID>
46832225

>  <Formula>
C22H43N4O20P3

>  <Molecular Weight>
776.515000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <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)OC3C(C(C(C(O3)CO)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)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H28N3O20P3.C6H15N/c1-33-18-8-2-3-19(16(26)17-8)14-12(24)10(22)7(35-14)5-34-40(27,28)38-42(31,32)39-41(29,30)37-15-13(25)11(23)9(21)6(4-20)36-15;1-4-7(5-2)6-3/h2-3,6-7,9-15,20-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,17,18,26);4-6H2,1-3H3/t6-,7-,9-,10-,11+,12-,13-,14-,15-;/m1./s1

>  <InChI Key>
DZARARRKRUKJGB-WTCMLTMYSA-N

