
 CHEMBL3289396

 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.4630   -0.1696   -0.0020 C   0  0  0  0  0
   -2.4133    0.6821   -0.0199 N   0  0  0  0  0
   -1.4850    0.3155    0.8831 C   0  0  0  0  0
   -1.5416   -0.7704    1.7430 C   0  0  0  0  0
   -2.6887   -1.5775    1.6706 C   0  0  0  0  0
   -3.6560   -1.2473    0.7860 N   0  0  0  0  0
   -2.8901   -2.6847    2.4855 N   0  0  0  0  0
   -0.4205   -0.8273    2.5406 N   0  0  0  0  0
    0.3043    0.2059    2.1692 C   0  0  0  0  0
   -0.3057    0.9436    1.1830 N   0  0  0  0  0
    0.2654    2.1125    0.5500 C   0  0  0  0  0
   -0.6871    3.1454   -0.0918 C   0  0  0  0  0
    0.1433    4.4119    0.0257 C   0  0  0  0  0
    0.7360    4.2231    1.4239 C   0  0  0  0  0
    1.0630    2.8251    1.5360 O   0  0  0  0  0
    1.9602    5.0720    1.7275 C   0  0  0  0  0
    1.6356    6.4460    1.5802 O   0  0  0  0  0
    2.7359    7.5239    2.0552 P   0  0  0  0  0
    3.3257    7.2325    3.3941 O   0  0  0  0  0
    3.8499    7.6701    0.6905 C   0  0  0  0  0
    5.3037    8.6751    0.7975 P   0  0  0  0  0
    6.2630    8.5425   -0.3474 O   0  0  0  0  0
    4.7950   10.1844    0.9788 O   0  0  0  0  0
    6.0095    8.3745    2.1918 O   0  0  0  0  0
    6.9767    7.1324    2.4405 P   0  0  0  0  0
    7.6565    6.8493    4.2081 S   0  0  0  0  0
    6.1319    5.8850    1.8877 O   0  0  0  0  0
    8.0752    7.2678    1.2847 O   0  0  0  0  0
    1.8489    8.8597    2.0488 O   0  0  0  0  0
    1.1490    4.4179   -0.9900 O   0  0  0  0  0
   -1.9028    3.3630    0.6346 O   0  0  0  0  0
   -4.2617    0.0446   -0.7074 H   0  0  0  0  0
   -3.8720   -2.9007    2.5948 H   0  0  0  0  0
   -2.3194   -2.6676    3.3243 H   0  0  0  0  0
    1.2710    0.4747    2.5787 H   0  0  0  0  0
    0.9721    1.7400   -0.2026 H   0  0  0  0  0
   -0.9338    2.8857   -1.1266 H   0  0  0  0  0
   -0.4516    5.3279   -0.0526 H   0  0  0  0  0
   -0.0373    4.4356    2.1738 H   0  0  0  0  0
    2.7942    4.8136    1.0664 H   0  0  0  0  0
    2.2937    4.8742    2.7525 H   0  0  0  0  0
    3.2774    7.9973   -0.1845 H   0  0  0  0  0
    4.1908    6.6591    0.4476 H   0  0  0  0  0
    5.5106   10.8473    0.9261 H   0  0  0  0  0
    6.3943    5.0737    2.3718 H   0  0  0  0  0
    7.7044    7.4688    0.3947 H   0  0  0  0  0
    1.2633    8.9192    2.8286 H   0  0  0  0  0
    1.4511    5.3398   -1.0808 H   0  0  0  0  0
   -2.4646    2.5785    0.4618 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
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 14 39  1  0  0  0
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 16 41  1  0  0  0
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 18 19  2  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3289396

>  <PubChem CID>
66556655

>  <Formula>
C11H18N5O11P3S

>  <Molecular Weight>
521.270000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]methyl]phosphinic acid

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=S)(O)O)O)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=S)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-28(19,20)4-29(21,22)27-30(23,24)31/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,31)/t5-,7-,8-,11-/m1/s1

>  <InChI Key>
CJFOFYSODKGYDA-IOSLPCCCSA-N

