
 CHEMBL2373389

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3618    7.0142   -7.6363 C   0  0  0  0  0
    0.8757    8.3329   -7.6391 S   0  0  0  0  0
    2.0591    7.6233   -6.5133 C   0  0  0  0  0
    1.5712    6.9118   -5.4742 N   0  0  0  0  0
    2.5481    6.4001   -4.7112 C   0  0  0  0  0
    3.9114    6.5663   -4.8967 C   0  0  0  0  0
    4.3094    7.3431   -5.9960 C   0  0  0  0  0
    3.3558    7.8733   -6.7914 N   0  0  0  0  0
    5.6393    7.6045   -6.3003 N   0  0  0  0  0
    4.6251    5.9175   -3.9147 N   0  0  0  0  0
    3.7117    5.3445   -3.1622 C   0  0  0  0  0
    2.4330    5.6130   -3.5970 N   0  0  0  0  0
    1.2416    5.1076   -2.9374 C   0  0  0  0  0
    1.1179    5.6592   -1.5224 C   0  0  0  0  0
    1.3145    7.1132   -1.1685 C   0  0  0  0  0
   -0.0742    6.5884   -1.4618 C   0  0  0  0  0
   -0.6142    6.7156   -2.8764 C   0  0  0  0  0
   -0.1430    5.4104   -3.5673 C   0  0  0  0  0
   -1.0546    4.3323   -3.2641 O   0  0  0  0  0
   -2.0333    6.8235   -2.8917 O   0  0  0  0  0
   -1.0518    6.4317   -0.3281 C   0  0  0  0  0
   -1.7293    5.1929   -0.4756 O   0  0  0  0  0
   -2.8114    4.8391    0.6614 P   0  0  0  0  0
   -2.2846    4.9061    2.0566 O   0  0  0  0  0
   -3.9787    5.8780    0.3281 O   0  0  0  0  0
   -3.3996    3.4395    0.2019 O   0  0  0  0  0
   -4.4577    2.6118    1.0485 P   0  0  0  0  0
   -5.8002    3.2435    1.1845 O   0  0  0  0  0
   -4.5254    1.2422    0.2143 O   0  0  0  0  0
   -3.7057    2.1921    2.3772 O   0  0  0  0  0
   -4.3716    1.3856    3.5606 P   0  0  0  0  0
   -5.5364    1.9714    4.2710 O   0  0  0  0  0
   -4.6352   -0.0730    2.9625 O   0  0  0  0  0
   -3.1360    1.0926    4.5310 O   0  0  0  0  0
   -1.1101    7.2233   -8.4056 H   0  0  0  0  0
   -0.8717    6.9672   -6.6699 H   0  0  0  0  0
    0.0958    6.0452   -7.8554 H   0  0  0  0  0
    5.7470    8.4342   -6.8695 H   0  0  0  0  0
    6.2676    7.4881   -5.5129 H   0  0  0  0  0
    3.9114    4.7353   -2.2888 H   0  0  0  0  0
    1.3768    4.0190   -2.8832 H   0  0  0  0  0
    1.2336    4.9055   -0.7534 H   0  0  0  0  0
    1.5792    7.3478   -0.1416 H   0  0  0  0  0
    1.7798    7.7841   -1.8831 H   0  0  0  0  0
   -0.1889    7.6014   -3.3608 H   0  0  0  0  0
   -0.1520    5.4826   -4.6548 H   0  0  0  0  0
   -1.5955    4.6279   -2.5027 H   0  0  0  0  0
   -2.2949    6.8509   -3.8303 H   0  0  0  0  0
   -1.7710    7.2574   -0.3285 H   0  0  0  0  0
   -0.5327    6.4364    0.6367 H   0  0  0  0  0
   -4.2386    5.8761   -0.6109 H   0  0  0  0  0
   -5.2569    0.6679    0.5102 H   0  0  0  0  0
   -4.8982   -0.6879    3.6732 H   0  0  0  0  0
   -2.9479    1.8639    5.0997 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 18 19  1  0  0  0
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 19 47  1  0  0  0
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 23 24  2  0  0  0
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 27 28  2  0  0  0
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 31 32  2  0  0  0
 33 53  1  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373389

>  <PubChem CID>
73348769

>  <Formula>
C13H20N5O12P3S

>  <Molecular Weight>
563.307000

>  <IUPAC Name>
[[(1S,5R)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C4CC4(C(C3O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3[C@@H]4C[C@@]4(C(C3O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C13H20N5O12P3S/c1-34-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,9(20)8(7)19)3-28-32(24,25)30-33(26,27)29-31(21,22)23/h4-5,7-9,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,14,16,17)(H2,21,22,23)/t5-,7?,8?,9?,13+/m0/s1

>  <InChI Key>
LTSBVSVIZJUZKA-QOUWVLLXSA-N

