
 CHEMBL595467

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.7207    3.8635    7.2171 C   0  0  0  0  0
    2.3751    3.4393    6.1349 C   0  0  0  0  0
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    2.5636    2.9027    1.4974 C   0  0  0  0  0
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    4.0322    2.9105    1.0556 C   0  0  0  0  0
    4.8865    2.2745    2.0027 O   0  0  0  0  0
    6.4664    2.3863    1.7003 P   0  0  0  0  0
    6.8912    1.8968    0.3577 O   0  0  0  0  0
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    8.2949   -0.0902    5.1107 C   0  0  0  0  0
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    2.2058    4.0776    8.1599 H   0  0  0  0  0
    3.4518    3.2972    6.1677 H   0  0  0  0  0
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    3.5731    2.7059    4.0974 H   0  0  0  0  0
    3.0842    0.6342    3.3862 H   0  0  0  0  0
    0.8727    1.5816    1.5738 H   0  0  0  0  0
    1.9841    3.4229    0.7256 H   0  0  0  0  0
    4.3550    3.9522    0.9491 H   0  0  0  0  0
    4.1428    2.4118    0.0874 H   0  0  0  0  0
    7.6772    4.1793    1.8071 H   0  0  0  0  0
   10.1095    3.2069    3.3737 H   0  0  0  0  0
    7.2124    0.0548    5.0381 H   0  0  0  0  0
    8.5534   -0.2050    6.1682 H   0  0  0  0  0
    9.8416   -1.2892    4.1904 H   0  0  0  0  0
    8.8686   -2.9278    5.8026 H   0  0  0  0  0
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    2.0847   -0.3388    1.2696 H   0  0  0  0  0
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  9 10  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL595467

>  <PubChem CID>
46226460

>  <Formula>
C14H22N2O16P2

>  <Molecular Weight>
536.276000

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

>  <XlogP>
-6.200

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)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@@H]3[C@H]([C@H]([C@H](O3)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C14H22N2O16P2/c17-7-1-2-16(14(23)15-7)12-10(20)8(18)5(30-12)3-28-33(24,25)32-34(26,27)29-4-6-9(19)11(21)13(22)31-6/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H,15,17,23)/t5-,6-,8-,9-,10-,11-,12-,13+/m1/s1

>  <InChI Key>
SKYUZXPVTIYYCT-KFZUYFRSSA-N

