
 CHEMBL499138

 70 72  0  0  0  0  0  0  0  0999 V2000
    1.1350   11.1704    7.4160 C   0  0  0  0  0
    2.2514   10.7891    6.7921 C   0  0  0  0  0
    3.1971   11.6990    6.3585 N   0  0  0  0  0
    3.0086   13.0663    6.5269 C   0  0  0  0  0
    3.8648   13.9047    6.2423 O   0  0  0  0  0
    1.8164   13.4458    7.0801 N   0  0  0  0  0
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   -0.0646   12.9972    8.2820 O   0  0  0  0  0
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    4.3561   -0.7980    1.0475 C   0  0  0  0  0
    5.3019   -1.5213    2.0111 C   0  0  0  0  0
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    6.7369   -1.2477    4.1213 C   0  0  0  0  0
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    5.6596   12.3809    7.7223 O   0  0  0  0  0
    0.3942   10.4742    7.7856 H   0  0  0  0  0
    2.4419    9.7344    6.6229 H   0  0  0  0  0
    1.6844   14.4313    7.2453 H   0  0  0  0  0
    4.6644   11.9309    4.9056 H   0  0  0  0  0
    6.6062   11.4603    6.1673 H   0  0  0  0  0
    4.9015    9.9691    8.1989 H   0  0  0  0  0
    4.4262    8.3637    6.6384 H   0  0  0  0  0
    7.1243    8.9209    5.3255 H   0  0  0  0  0
    5.8730    7.9610    4.5323 H   0  0  0  0  0
    8.5864    4.5170    6.8410 H   0  0  0  0  0
    9.2431    2.8289    4.1697 H   0  0  0  0  0
    7.5926    6.0475   -0.0830 H   0  0  0  0  0
    3.0534    1.9034   -0.0734 H   0  0  0  0  0
    3.5396    1.7332    3.2487 H   0  0  0  0  0
    2.7668   -0.5229    2.4989 H   0  0  0  0  0
    4.9169   -0.1969    0.3219 H   0  0  0  0  0
    6.0693   -2.0647    1.4488 H   0  0  0  0  0
    6.6810    0.0920    2.4504 H   0  0  0  0  0
    7.1798   -0.5110    4.7992 H   0  0  0  0  0
    7.5433   -1.8548    3.6981 H   0  0  0  0  0
    5.2305   -2.4708    4.3310 H   0  0  0  0  0
    3.9354   -2.9148    2.0536 H   0  0  0  0  0
    4.1406   -2.0381   -0.4575 H   0  0  0  0  0
    1.9782   -0.0141    0.5219 H   0  0  0  0  0
    7.1209   10.3566    8.5555 H   0  0  0  0  0
    5.4177   13.2152    7.2671 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 45  1  0  0  0
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  2 46  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL499138

>  <PubChem CID>
44585518

>  <Formula>
C15H26N2O23P4

>  <Molecular Weight>
726.259000

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

>  <XlogP>
-8.500

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
23

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

>  <InChI Std. ID>
InChI=1S/C15H26N2O23P4/c18-3-5-8(20)10(22)12(24)14(36-5)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-6-9(21)11(23)13(35-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

>  <InChI Key>
AJLLTXOUJGYGAA-JZMIEXBBSA-N

