
 CHEMBL1767407

 71 74  0  0  0  0  0  0  0  0999 V2000
   -4.0882    8.4290   -8.4156 C   0  0  0  0  0
   -4.0039    7.3385   -9.4571 C   0  0  0  0  0
   -2.5313    7.3450   -9.8766 C   0  0  0  0  0
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    8.2349    7.5969   -6.5602 C   0  0  0  0  0
    9.2221    7.6223   -5.3980 C   0  0  0  0  0
    9.1368    6.1530   -4.9415 C   0  0  0  0  0
    9.1023    5.3764   -6.1544 O   0  0  0  0  0
   10.2487    5.7107   -4.0923 N   0  0  0  0  0
   11.3657    5.1024   -4.6334 C   0  0  0  0  0
   12.3766    4.6704   -3.8769 C   0  0  0  0  0
   12.2867    4.8289   -2.4187 C   0  0  0  0  0
   13.1869    4.4364   -1.6828 O   0  0  0  0  0
   11.1618    5.4460   -1.9596 N   0  0  0  0  0
   10.1406    5.9457   -2.7303 C   0  0  0  0  0
    9.2260    6.5574   -2.1852 O   0  0  0  0  0
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    6.9230    7.7411   -6.0275 O   0  0  0  0  0
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    6.5460    5.2859   -7.0927 H   0  0  0  0  0
    9.2946    6.3371   -7.9397 H   0  0  0  0  0
    8.4052    8.3997   -7.2851 H   0  0  0  0  0
    8.9477    8.3145   -4.5963 H   0  0  0  0  0
    8.1919    5.9710   -4.4131 H   0  0  0  0  0
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   13.2550    4.1918   -4.2846 H   0  0  0  0  0
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    6.2828    7.5802   -6.7593 H   0  0  0  0  0
   -4.5624    7.1809  -11.3153 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
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  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
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 48 71  1  0  0  0
M  CHG  4  18  -1  22  -1  26  -1  30  -1
M  END

>  <Chemical Name>
CHEMBL1767407

>  <PubChem CID>
91932424

>  <Formula>
C18H23N5O21P4-4

>  <Molecular Weight>
769.291000

>  <IUPAC Name>
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

>  <XlogP>
-8.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/p-4/t8-,9+,10+,13+,14+,15+,16+/m0/s1

>  <InChI Key>
FPNPSEMJLALQSA-MIYUEGBISA-J

