
 CHEMBL385488

 59 61  0  0  0  0  0  0  0  0999 V2000
    9.9032    4.7757    2.6317 C   0  0  0  0  0
    9.6905    3.4219    2.8746 C   0  0  0  0  0
    8.6112    2.7657    2.2785 C   0  0  0  0  0
    7.7463    3.4539    1.4184 C   0  0  0  0  0
    7.9707    4.8147    1.1749 C   0  0  0  0  0
    9.0405    5.4741    1.7880 C   0  0  0  0  0
    6.6268    2.7743    0.6972 C   0  0  0  0  0
    6.3214    3.1681   -0.4285 O   0  0  0  0  0
    5.8810    1.6363    1.3889 C   0  0  0  0  0
    5.8034    0.4543    0.5367 N   0  0  0  0  0
    4.5743    0.0620    0.0457 C   0  0  0  0  0
    3.5153    0.6488    0.2509 O   0  0  0  0  0
    4.5556   -1.1949   -0.7232 C   0  0  0  0  0
    5.6770   -1.9033   -0.8587 C   0  0  0  0  0
    6.8664   -1.4804   -0.3121 N   0  0  0  0  0
    6.9591   -0.2920    0.3924 C   0  0  0  0  0
    8.0203    0.0452    0.9189 O   0  0  0  0  0
    8.1107   -2.2400   -0.4701 C   0  0  0  0  0
    8.8182   -2.6600    0.8534 C   0  0  0  0  0
    9.3166   -4.0558    0.5241 C   0  0  0  0  0
    8.2018   -4.5583   -0.3864 C   0  0  0  0  0
    7.9161   -3.4412   -1.2542 O   0  0  0  0  0
    8.5912   -5.7885   -1.2006 C   0  0  0  0  0
    7.5431   -6.2557   -2.0420 O   0  0  0  0  0
    6.2335   -6.9110   -1.3850 P   0  0  0  0  0
    5.2921   -5.9527   -0.7400 O   0  0  0  0  0
    5.6317   -7.6747   -2.6539 O   0  0  0  0  0
    6.7825   -8.0836   -0.4684 O   0  0  0  0  0
    5.8500   -9.0632    0.3564 P   0  0  0  0  0
    5.0019   -9.9835   -0.4563 O   0  0  0  0  0
    6.9285   -9.9452    1.1686 O   0  0  0  0  0
    5.1274   -8.2684    1.5165 O   0  0  0  0  0
    5.8787   -7.4064    2.6082 P   0  0  0  0  0
    6.8620   -6.4032    2.1161 O   0  0  0  0  0
    4.7140   -6.8166    3.5252 O   0  0  0  0  0
    6.5295   -8.4851    3.5900 O   0  0  0  0  0
   10.5759   -3.9896   -0.1571 O   0  0  0  0  0
    7.9352   -2.7351    1.9785 O   0  0  0  0  0
   10.7480    5.2828    3.0914 H   0  0  0  0  0
   10.3734    2.8680    3.5147 H   0  0  0  0  0
    8.5021    1.7053    2.4754 H   0  0  0  0  0
    7.3178    5.3666    0.5013 H   0  0  0  0  0
    9.2093    6.5307    1.5955 H   0  0  0  0  0
    4.8819    2.0138    1.6331 H   0  0  0  0  0
    6.3477    1.3550    2.3362 H   0  0  0  0  0
    3.6069   -1.5189   -1.1302 H   0  0  0  0  0
    5.6670   -2.8456   -1.4009 H   0  0  0  0  0
    8.7989   -1.6171   -1.0561 H   0  0  0  0  0
    9.6366   -1.9768    1.1055 H   0  0  0  0  0
    9.4395   -4.6923    1.4055 H   0  0  0  0  0
    7.2920   -4.7447    0.1892 H   0  0  0  0  0
    8.9177   -6.6029   -0.5456 H   0  0  0  0  0
    9.4229   -5.5508   -1.8722 H   0  0  0  0  0
    6.3095   -8.1418   -3.1729 H   0  0  0  0  0
    6.6803  -10.8891    1.0791 H   0  0  0  0  0
    5.0523   -6.1845    4.1832 H   0  0  0  0  0
    7.3430   -8.8671    3.2050 H   0  0  0  0  0
   10.4378   -3.5698   -1.0262 H   0  0  0  0  0
    7.7704   -1.8138    2.2503 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 19  1  0  0  0
 18 48  1  0  0  0
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 36 57  1  0  0  0
 37 58  1  0  0  0
 38 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL385488

>  <PubChem CID>
11994007

>  <Formula>
C17H21N2O16P3

>  <Molecular Weight>
602.274000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21N2O16P3/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)24)16-15(23)14(22)12(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h1-7,12,14-16,22-23H,8-9H2,(H,28,29)(H,30,31)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
BTNPGBJHKRUBLX-DTZQCDIJSA-N

