
 CHEMBL1710306

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.2894   -2.6256    1.5364 C   0  0  0  0  0
    0.8971   -2.0494    0.2677 C   0  0  0  0  0
   -0.1540   -1.2212   -0.4491 C   0  0  0  0  0
    0.6969   -0.5102   -1.4862 C   0  0  0  0  0
    1.9288   -0.1706   -0.6018 C   0  0  0  0  0
    2.0115   -1.1750    0.4556 O   0  0  0  0  0
    3.2049   -0.0571   -1.2703 N   0  0  0  0  0
    3.8588   -1.0748   -1.9235 C   0  0  0  0  0
    4.9797   -0.4871   -2.4856 C   0  0  0  0  0
    5.8041   -1.3122   -3.2674 C   0  0  0  0  0
    5.4649   -2.6121   -3.4130 N   0  0  0  0  0
    4.3523   -3.0580   -2.7928 C   0  0  0  0  0
    3.4721   -2.3596   -2.0418 N   0  0  0  0  0
    6.9370   -0.8508   -3.9262 N   0  0  0  0  0
    5.0438    0.8484   -2.1660 N   0  0  0  0  0
    3.9957    1.0601   -1.3993 C   0  0  0  0  0
    3.6499    2.5781   -0.6284 S   0  0  0  0  0
    5.1996    2.7548    0.2406 C   0  0  0  0  0
    5.3588    2.2044    1.5185 C   0  0  0  0  0
    6.5752    2.3362    2.1949 C   0  0  0  0  0
    7.6306    3.0220    1.5962 C   0  0  0  0  0
    7.4796    3.5804    0.3284 C   0  0  0  0  0
    6.2633    3.4487   -0.3473 C   0  0  0  0  0
    9.1277    3.1793    2.4279 Cl  0  0  0  0  0
    0.9421   -1.3537   -2.6110 O   0  0  0  0  0
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   -0.8020   -3.4720    1.1916 O   0  0  0  0  0
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    1.2157   -2.8913   -0.3613 H   0  0  0  0  0
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    0.2152    0.3927   -1.8728 H   0  0  0  0  0
    1.7163    0.7608   -0.0691 H   0  0  0  0  0
    4.1332   -4.1145   -2.9237 H   0  0  0  0  0
    7.1773   -1.4387   -4.7140 H   0  0  0  0  0
    6.9302    0.1515   -4.0794 H   0  0  0  0  0
    4.5453    1.6630    1.9949 H   0  0  0  0  0
    6.6936    1.8981    3.1827 H   0  0  0  0  0
    8.3028    4.1106   -0.1421 H   0  0  0  0  0
    6.1591    3.8743   -1.3433 H   0  0  0  0  0
    1.6203   -2.0233   -2.3855 H   0  0  0  0  0
   -3.6017   -1.8864    1.1104 H   0  0  0  0  0
  1 29  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  4 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1710306

>  <PubChem CID>
24867841

>  <Formula>
C16H15ClN5O6PS

>  <Molecular Weight>
471.809000

>  <IUPAC Name>
(6S,7aR)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O

>  <Isomeric SMILES>
C1C2[C@@H](C([C@H](O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O

>  <InChI Std. ID>
InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9?,11?,12-,15-/m0/s1

>  <InChI Key>
AAZMHPMNAVEBRE-VPKGEHEXSA-N

