
 CHEMBL226713

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6251    4.7280   -4.8549 C   0  0  0  0  0
    3.4111    3.8836   -3.8437 C   0  0  0  0  0
    4.4351    3.4304   -3.0307 N   0  0  0  0  0
    5.7454    3.8477   -3.2272 C   0  0  0  0  0
    6.7046    3.4521   -2.5656 O   0  0  0  0  0
    5.9465    4.7293   -4.2567 N   0  0  0  0  0
    4.9928    5.2035   -5.1069 C   0  0  0  0  0
    5.2352    5.9726   -6.0289 O   0  0  0  0  0
    4.1102    2.5543   -1.9047 C   0  0  0  0  0
    4.7277    1.1339   -1.8803 C   0  0  0  0  0
    4.7181    0.8529   -0.3849 C   0  0  0  0  0
    5.0692    2.2339    0.1889 C   0  0  0  0  0
    4.4460    3.2122   -0.6705 O   0  0  0  0  0
    4.6312    2.4457    1.6397 C   0  0  0  0  0
    4.9074    3.7502    2.1403 O   0  0  0  0  0
    6.3952    4.3300    2.1517 P   0  0  0  0  0
    6.9919    4.6494    0.8228 O   0  0  0  0  0
    6.2404    5.6588    3.0345 O   0  0  0  0  0
    7.2695    3.3592    3.0470 O   0  0  0  0  0
    7.1533    3.1623    4.6106 P   0  0  0  0  0
    5.8270    2.7335    5.1378 O   0  0  0  0  0
    8.3201    2.0900    4.8727 O   0  0  0  0  0
    7.7852    4.4790    5.2708 O   0  0  0  0  0
    7.9579    4.4766    6.6886 C   0  0  0  0  0
    8.4573    5.8600    7.1242 C   0  0  0  0  0
    8.6852    5.9811    8.6403 C   0  0  0  0  0
    9.5600    7.2298    8.6927 C   0  0  0  0  0
   10.4289    7.0654    7.4330 C   0  0  0  0  0
    9.7354    6.1612    6.5398 O   0  0  0  0  0
   10.7671    8.3701    6.7132 C   0  0  0  0  0
   11.3897    9.2985    7.5924 O   0  0  0  0  0
    8.7659    8.4210    8.6469 O   0  0  0  0  0
    9.3816    4.8523    9.1813 O   0  0  0  0  0
    7.5466    6.8716    6.6841 O   0  0  0  0  0
    3.4166    0.4247    0.0193 O   0  0  0  0  0
    6.0607    0.9879   -2.3656 O   0  0  0  0  0
    2.8389    5.0952   -5.5006 H   0  0  0  0  0
    2.4056    3.5317   -3.6302 H   0  0  0  0  0
    6.8941    5.0371   -4.4082 H   0  0  0  0  0
    3.0194    2.4329   -1.8622 H   0  0  0  0  0
    4.1025    0.4401   -2.4512 H   0  0  0  0  0
    5.4455    0.0995   -0.0659 H   0  0  0  0  0
    6.1490    2.3898    0.0968 H   0  0  0  0  0
    5.1029    1.7083    2.2974 H   0  0  0  0  0
    3.5464    2.3242    1.7252 H   0  0  0  0  0
    5.9536    6.3922    2.4566 H   0  0  0  0  0
    9.1668    2.3748    4.4844 H   0  0  0  0  0
    8.6835    3.6984    6.9429 H   0  0  0  0  0
    6.9932    4.2562    7.1569 H   0  0  0  0  0
    7.7454    6.1107    9.1863 H   0  0  0  0  0
   10.1827    7.2813    9.5913 H   0  0  0  0  0
   11.3606    6.5600    7.7152 H   0  0  0  0  0
    9.8765    8.8335    6.2737 H   0  0  0  0  0
   11.4499    8.1704    5.8806 H   0  0  0  0  0
   10.6943    9.5920    8.2149 H   0  0  0  0  0
    8.0885    8.2912    7.9468 H   0  0  0  0  0
   10.2097    4.7258    8.6848 H   0  0  0  0  0
    7.2782    6.5824    5.7880 H   0  0  0  0  0
    3.3064   -0.4964   -0.2817 H   0  0  0  0  0
    6.5376    1.8384   -2.2313 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 39  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 42  1  0  0  0
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 12 14  1  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  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 46  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
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 35 59  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226713

>  <PubChem CID>
16220801

>  <Formula>
C15H24N2O17P2

>  <Molecular Weight>
566.302000

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

>  <XlogP>
-6.9

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3(C(C(C(O3)CO)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@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O17P2/c18-3-6-10(21)12(23)15(25,33-6)5-31-36(28,29)34-35(26,27)30-4-7-9(20)11(22)13(32-7)17-2-1-8(19)16-14(17)24/h1-2,6-7,9-13,18,20-23,25H,3-5H2,(H,26,27)(H,28,29)(H,16,19,24)/t6-,7-,9-,10-,11-,12+,13-,15-/m1/s1

>  <InChI Key>
HIDNNWOFQMQOHD-HWEKWTFHSA-N

