
 CHEMBL593126

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.5490   11.3727    2.3264 C   0  0  0  0  0
    3.8079   10.2842    1.5965 C   0  0  0  0  0
    3.3104   10.1229    0.3149 N   0  0  0  0  0
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    1.9663   10.9510   -1.3669 O   0  0  0  0  0
    2.2245   12.1881    0.5025 N   0  0  0  0  0
    2.7107   12.4308    1.7495 C   0  0  0  0  0
    2.4697   13.4616    2.3740 O   0  0  0  0  0
    3.5373    8.8980   -0.4612 C   0  0  0  0  0
    4.3314    9.0644   -1.7758 C   0  0  0  0  0
    5.7411    8.7234   -1.3395 C   0  0  0  0  0
    5.5126    7.6203   -0.3207 C   0  0  0  0  0
    4.2504    7.9187    0.3233 O   0  0  0  0  0
    5.4613    6.2063   -0.9135 C   0  0  0  0  0
    5.1940    5.2178    0.0753 O   0  0  0  0  0
    6.3011    4.9132    1.1960 P   0  0  0  0  0
    7.7130    4.8730    0.7197 O   0  0  0  0  0
    6.0547    6.0710    2.2752 O   0  0  0  0  0
    5.7666    3.6059    1.9059 O   0  0  0  0  0
    6.3601    3.0038    3.2390 P   0  0  0  0  0
    6.6282    3.9811    4.3389 O   0  0  0  0  0
    5.2458    1.9142    3.6180 O   0  0  0  0  0
    7.6152    2.0963    2.8127 O   0  0  0  0  0
    8.4929    1.6848    3.8550 C   0  0  0  0  0
    7.8423    0.6510    4.7963 C   0  0  0  0  0
    7.4571   -0.5704    3.9497 C   0  0  0  0  0
    8.7179   -1.1537    3.3055 C   0  0  0  0  0
    9.5203   -0.0681    2.5569 C   0  0  0  0  0
    9.7029    1.1385    3.3237 O   0  0  0  0  0
   10.9033   -0.5871    2.1659 C   0  0  0  0  0
   10.7715   -1.6323    1.3058 F   0  0  0  0  0
    9.4996   -1.7360    4.3630 O   0  0  0  0  0
    6.8510   -1.5682    4.7872 O   0  0  0  0  0
    6.6834    1.1655    5.4820 O   0  0  0  0  0
    6.5576    8.3448   -2.4390 O   0  0  0  0  0
    4.3152   10.3319   -2.4233 O   0  0  0  0  0
    3.9199   11.5154    3.3320 H   0  0  0  0  0
    4.4148    9.4842    2.0122 H   0  0  0  0  0
    1.6340   12.8978    0.0934 H   0  0  0  0  0
    2.5493    8.4797   -0.6854 H   0  0  0  0  0
    3.9861    8.3265   -2.5109 H   0  0  0  0  0
    6.2075    9.5931   -0.8632 H   0  0  0  0  0
    6.2951    7.6674    0.4427 H   0  0  0  0  0
    6.3914    5.9468   -1.4286 H   0  0  0  0  0
    4.6439    6.1313   -1.6389 H   0  0  0  0  0
    6.7930    6.1503    2.9086 H   0  0  0  0  0
    5.4018    1.5822    4.5312 H   0  0  0  0  0
    8.7795    2.5718    4.4294 H   0  0  0  0  0
    8.5514    0.3454    5.5754 H   0  0  0  0  0
    6.7208   -0.3075    3.1819 H   0  0  0  0  0
    8.4576   -1.9733    2.6260 H   0  0  0  0  0
    8.9800    0.1978    1.6398 H   0  0  0  0  0
   11.4861   -0.9138    3.0338 H   0  0  0  0  0
   11.4866    0.1926    1.6666 H   0  0  0  0  0
    8.8719   -2.3189    4.8405 H   0  0  0  0  0
    6.1092   -1.1214    5.2393 H   0  0  0  0  0
    7.0272    1.7727    6.1729 H   0  0  0  0  0
    6.5078    9.0830   -3.0771 H   0  0  0  0  0
    3.3743   10.6057   -2.4888 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
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M  END

>  <Chemical Name>
CHEMBL593126

>  <PubChem CID>
46226455

>  <Formula>
C15H23FN2O16P2

>  <Molecular Weight>
568.293000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

>  <XlogP>
-6.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CF)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)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CF)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H23FN2O16P2/c16-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(19)17-15(18)25/h1-2,5-6,8-14,20-24H,3-4H2,(H,26,27)(H,28,29)(H,17,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

>  <InChI Key>
WTHZQTISDQXDPM-JZMIEXBBSA-N

