
 CHEMBL454230

 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.2136   -2.9179    5.5249 C   0  0  0  0  0
   -4.6763   -3.1278    5.1753 C   0  0  0  0  0
   -5.1308   -4.5381    5.5591 C   0  0  0  0  0
   -4.6906   -4.9620    6.9714 C   0  0  0  0  0
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    0.7168  -11.1138   15.1126 O   0  0  0  0  0
   -0.1490  -13.1461   16.0604 N   0  0  0  0  0
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   -2.3836  -13.7249   15.4842 C   0  0  0  0  0
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    2.3908  -14.2599   15.3854 O   0  0  0  0  0
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   -6.5484   -4.6508    5.3895 O   0  0  0  0  0
   -4.8360   -2.9537    3.7591 O   0  0  0  0  0
   -2.5894   -3.5634    4.8940 H   0  0  0  0  0
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   -1.6554   -4.9505   12.5945 H   0  0  0  0  0
    1.4672   -6.2446   12.7438 H   0  0  0  0  0
    2.1801   -9.3541   13.7989 H   0  0  0  0  0
    2.2308  -10.2158   12.2315 H   0  0  0  0  0
    0.6482  -11.9519   13.2557 H   0  0  0  0  0
    2.7542  -12.9385   13.3322 H   0  0  0  0  0
    3.1270  -12.5488   16.1968 H   0  0  0  0  0
    1.1370  -11.8182   16.9778 H   0  0  0  0  0
   -1.3427  -12.1077   14.6459 H   0  0  0  0  0
   -3.3027  -13.5793   14.9314 H   0  0  0  0  0
   -1.1130  -15.7098   17.8102 H   0  0  0  0  0
    2.2423  -14.6058   16.2916 H   0  0  0  0  0
    4.5373  -12.0271   14.3002 H   0  0  0  0  0
   -6.7111   -4.6400    4.4289 H   0  0  0  0  0
   -5.7657   -2.7175    3.6003 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
  2  3  1  0  0  0
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  2 46  1  0  0  0
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 43 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL454230

>  <PubChem CID>
44585521

>  <Formula>
C15H26N2O22P4

>  <Molecular Weight>
710.260000

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

>  <XlogP>
-8.100

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
C1C(C(C(OC1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O

>  <Isomeric SMILES>
C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H26N2O22P4/c18-6-3-10(20)35-7(11(6)21)4-33-40(25,26)37-42(29,30)39-43(31,32)38-41(27,28)34-5-8-12(22)13(23)14(36-8)17-2-1-9(19)16-15(17)24/h1-2,6-8,10-14,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,16,19,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1

>  <InChI Key>
HBRQZJDFQWHINU-SELJRJPRSA-N

