
 CHEMBL1162183

 90 95  0  0  0  0  0  0  0  0999 V2000
    4.2393   -5.2673    3.2953 C   0  0  0  0  0
    5.3003   -5.4551    2.4107 C   0  0  0  0  0
    5.2639   -4.8795    1.1382 C   0  0  0  0  0
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    4.1062    2.2255    1.2562 N   0  0  0  0  0
    5.2937    2.9228    1.2019 C   0  0  0  0  0
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    3.4335    3.4630    3.1777 N   0  0  0  0  0
    3.1654    2.4707    2.2632 C   0  0  0  0  0
    2.1246    1.8231    2.3455 O   0  0  0  0  0
    4.7324    5.1121    4.0363 N   0  0  0  0  0
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    3.1571    2.9871   -5.2290 P   0  0  0  0  0
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    2.2458   -3.3153    1.3616 H   0  0  0  0  0
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    3.1191   -3.2205   -0.9137 H   0  0  0  0  0
    4.6062   -4.0238   -1.3608 H   0  0  0  0  0
    5.9353   -2.2269   -0.1761 H   0  0  0  0  0
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    2.9468    0.2922   -2.0902 H   0  0  0  0  0
    2.7739    0.8184    0.4172 H   0  0  0  0  0
    5.7237    0.2673    0.6079 H   0  0  0  0  0
    5.9796    2.6902    0.3945 H   0  0  0  0  0
    6.5068    4.4227    2.1055 H   0  0  0  0  0
    4.0390    5.0789    4.7781 H   0  0  0  0  0
    5.6738    5.2720    4.3695 H   0  0  0  0  0
    4.4260    0.6808   -4.1154 H   0  0  0  0  0
    5.0945    2.1171   -3.2950 H   0  0  0  0  0
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    1.2883    1.5917   -8.2874 H   0  0  0  0  0
    2.1865    1.0127  -10.7088 H   0  0  0  0  0
    6.2460    2.6451  -11.6363 H   0  0  0  0  0
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    0.5915    7.8454  -10.8631 H   0  0  0  0  0
   -0.1440    3.3699  -11.2518 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162183

>  <PubChem CID>
44457347

>  <Formula>
C26H33N5O22P4

>  <Molecular Weight>
891.458000

>  <IUPAC Name>
[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2OC3C(OC(C3O2)N4C=CC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=CC(=O)NC6=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H33N5O22P4/c27-16-6-8-31(25(35)28-16)24-22-21(49-18(50-22)10-13-4-2-1-3-5-13)15(48-24)12-46-55(39,40)52-57(43,44)53-56(41,42)51-54(37,38)45-11-14-19(33)20(34)23(47-14)30-9-7-17(32)29-26(30)36/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,27,28,35)(H,29,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m0/s1

>  <InChI Key>
BIIIPCSFHJHATR-LAJHJGSGSA-N

