
 CHEMBL607612

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4070   -1.7448   -1.9778 B   0  0  0  0  0
    2.5299   -0.4394   -2.3813 C   0  0  0  0  0
    4.0128   -1.5314   -0.4966 C   0  0  0  0  0
    4.6095   -1.9374   -3.0357 C   0  0  0  0  0
    2.2746   -3.3495   -2.0224 P   0  0  0  0  0
    1.4559   -3.2482   -3.3380 O   0  0  0  0  0
    3.0408   -4.9117   -2.2200 O   0  0  0  0  0
    3.8971   -5.1354   -1.1283 C   0  0  0  0  0
    4.5061   -6.5338   -1.2574 C   0  0  0  0  0
    5.5065   -6.8707   -0.1467 C   0  0  0  0  0
    5.5387   -8.3708   -0.3239 C   0  0  0  0  0
    4.0357   -8.6167   -0.4849 C   0  0  0  0  0
    3.5120   -7.5425   -1.2487 O   0  0  0  0  0
    3.7547   -9.9112   -1.1134 N   0  0  0  0  0
    3.0934  -10.1443   -2.2772 C   0  0  0  0  0
    3.0097  -11.4737   -2.5587 N   0  0  0  0  0
    3.6428  -12.0647   -1.5269 C   0  0  0  0  0
    4.0869  -11.1275   -0.6627 C   0  0  0  0  0
    4.7618  -11.4396    0.4690 N   0  0  0  0  0
    4.9972  -12.7619    0.7321 C   0  0  0  0  0
    4.5545  -13.7343   -0.1330 N   0  0  0  0  0
    3.8717  -13.4095   -1.2730 C   0  0  0  0  0
    3.4201  -14.4189   -2.1542 N   0  0  0  0  0
    6.2079   -8.7070   -1.5159 O   0  0  0  0  0
    4.9669   -6.5455    1.1126 O   0  0  0  0  0
    1.0213   -3.4775   -0.8011 O   0  0  0  0  0
    0.0635   -4.9174   -1.0967 P   0  0  0  0  0
   -0.5213   -4.8260   -2.5329 O   0  0  0  0  0
    0.9644   -6.4005   -0.9979 O   0  0  0  0  0
   -1.3352   -4.9823   -0.0597 O   0  0  0  0  0
   -0.7522   -5.0602    1.5816 P   0  0  0  0  0
    0.1921   -6.2845    1.7251 O   0  0  0  0  0
    0.1483   -3.6448    2.0325 O   0  0  0  0  0
   -2.0641   -5.3348    2.6862 O   0  0  0  0  0
    1.6302   -0.7191   -2.9651 H   0  0  0  0  0
    3.1276    0.2659   -2.9967 H   0  0  0  0  0
    2.1892    0.1065   -1.4770 H   0  0  0  0  0
    3.1935   -1.3474    0.2290 H   0  0  0  0  0
    4.5843   -2.4165   -0.1585 H   0  0  0  0  0
    4.6964   -0.6566   -0.4936 H   0  0  0  0  0
    5.2922   -2.7479   -2.7105 H   0  0  0  0  0
    5.1994   -1.0012   -3.1281 H   0  0  0  0  0
    4.1969   -2.1994   -4.0329 H   0  0  0  0  0
    3.3376   -5.0676   -0.1678 H   0  0  0  0  0
    4.7391   -4.4157   -1.1495 H   0  0  0  0  0
    5.0303   -6.5944   -2.2399 H   0  0  0  0  0
    6.4841   -6.3512   -0.2702 H   0  0  0  0  0
    5.9876   -8.9416    0.5203 H   0  0  0  0  0
    3.5444   -8.5832    0.5144 H   0  0  0  0  0
    2.6779   -9.3712   -2.9102 H   0  0  0  0  0
    5.5356  -13.0437    1.6264 H   0  0  0  0  0
    3.6034  -15.4100   -1.9420 H   0  0  0  0  0
    2.9038  -14.1754   -3.0122 H   0  0  0  0  0
    7.1758   -8.5670   -1.3449 H   0  0  0  0  0
    5.6621   -6.7702    1.7848 H   0  0  0  0  0
    0.8312   -6.8521   -1.8685 H   0  0  0  0  0
   -0.5296   -2.9253    2.0873 H   0  0  0  0  0
   -2.0003   -4.6022    3.3490 H   0  0  0  0  0
  1  5  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 26  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 48  1  0  0  0
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 14 18  1  0  0  0
 14 15  1  0  0  0
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 27 29  1  0  0  0
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 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  CHG  1   1  -1
M  END

>  <Chemical Name>
CHEMBL607612

>  <PubChem CID>
46876731

>  <Formula>
C13H24BN5O12P3-

>  <Molecular Weight>
546.089000

>  <IUPAC Name>
[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]-trimethylboranuide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
[B-](C)(C)(C)P(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
[B-](C)(C)(C)P(=O)(OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C13H24BN5O12P3/c1-14(2,3)32(22,30-34(26,27)31-33(23,24)25)28-4-7-9(20)10(21)13(29-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,4H2,1-3H3,(H,26,27)(H2,15,16,17)(H2,23,24,25)/q-1/t7-,9-,10-,13?,32?/m1/s1

>  <InChI Key>
WVYASIPQWAAUCC-ZLLIFHTASA-N

