
 CHEMBL3144170

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.0800    5.1946    5.8496 C   0  0  0  0  0
    3.5549    5.2858    5.4926 C   0  0  0  0  0
    3.7975    4.9439    4.0230 C   0  0  0  0  0
    5.2844    5.0210    3.6724 C   0  0  0  0  0
    5.5273    4.6734    2.2018 C   0  0  0  0  0
    7.0166    4.7251    1.8653 C   0  0  0  0  0
    7.2650    4.2858    0.1225 S   0  0  0  0  0
    9.0381    4.3825    0.0976 C   0  0  0  0  0
    9.5681    5.6132   -0.0336 N   0  0  0  0  0
   10.9057    5.5649   -0.1207 C   0  0  0  0  0
   11.7136    4.4409   -0.0521 C   0  0  0  0  0
   11.0589    3.2055    0.1370 C   0  0  0  0  0
    9.7028    3.2133    0.2082 N   0  0  0  0  0
   11.6620    1.9515    0.2465 N   0  0  0  0  0
   12.9673    1.9068    0.8702 C   0  0  0  0  0
   13.0427    4.7997   -0.1807 N   0  0  0  0  0
   13.0305    6.1019   -0.3716 C   0  0  0  0  0
   11.7644    6.6147   -0.3051 N   0  0  0  0  0
   11.3788    8.0013   -0.4112 C   0  0  0  0  0
   12.1198    8.9619    0.5099 C   0  0  0  0  0
   11.8879   10.2758   -0.2071 C   0  0  0  0  0
   12.0465    9.8430   -1.6710 C   0  0  0  0  0
   11.6266    8.4630   -1.7510 O   0  0  0  0  0
   11.2825   10.6756   -2.6934 C   0  0  0  0  0
   11.8094   11.9912   -2.7490 O   0  0  0  0  0
   11.1037   12.9789   -3.7882 P   0  0  0  0  0
   10.9009   12.4914   -5.1791 O   0  0  0  0  0
    9.8110   13.5398   -3.0455 O   0  0  0  0  0
   12.0153   14.2898   -3.7683 O   0  0  0  0  0
   10.5646   10.7149    0.0802 O   0  0  0  0  0
   10.3776   11.6554    1.3607 P   0  0  0  0  0
   10.9635   11.2064    2.6500 O   0  0  0  0  0
   10.7517   13.1224    0.8664 O   0  0  0  0  0
    8.7911   11.8184    1.4475 O   0  0  0  0  0
    1.9292    5.4452    6.9043 H   0  0  0  0  0
    1.6982    4.1821    5.6833 H   0  0  0  0  0
    1.4864    5.8892    5.2468 H   0  0  0  0  0
    4.1225    4.6007    6.1331 H   0  0  0  0  0
    3.9143    6.2998    5.7030 H   0  0  0  0  0
    3.2326    5.6357    3.3862 H   0  0  0  0  0
    3.4231    3.9342    3.8142 H   0  0  0  0  0
    5.8478    4.3297    4.3109 H   0  0  0  0  0
    5.6597    6.0309    3.8781 H   0  0  0  0  0
    4.9727    5.3786    1.5696 H   0  0  0  0  0
    5.1304    3.6702    2.0001 H   0  0  0  0  0
    7.5702    4.0221    2.4969 H   0  0  0  0  0
    7.4091    5.7317    2.0454 H   0  0  0  0  0
   10.9732    1.3065    0.6222 H   0  0  0  0  0
   13.7375    2.3353    0.2219 H   0  0  0  0  0
   13.2425    0.8619    1.0467 H   0  0  0  0  0
   12.9717    2.4182    1.8390 H   0  0  0  0  0
   13.9043    6.7143   -0.5544 H   0  0  0  0  0
   10.2983    8.0745   -0.2386 H   0  0  0  0  0
   13.1945    8.7493    0.5414 H   0  0  0  0  0
   11.7269    8.9190    1.5290 H   0  0  0  0  0
   12.6059   11.0563    0.0650 H   0  0  0  0  0
   13.1151    9.8517   -1.9212 H   0  0  0  0  0
   10.2126   10.7090   -2.4587 H   0  0  0  0  0
   11.3740   10.2093   -3.6814 H   0  0  0  0  0
   10.0805   14.1871   -2.3707 H   0  0  0  0  0
   12.3332   14.4729   -4.6741 H   0  0  0  0  0
    9.9370   13.5713    0.5776 H   0  0  0  0  0
    8.4038   11.1313    2.0234 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
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 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 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144170

>  <PubChem CID>
10626291

>  <Formula>
C17H29N5O9P2S

>  <Molecular Weight>
541.453000

>  <IUPAC Name>
[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCCCCSC1=NC2=C(C(=N1)NC)N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCSC1=NC2=C(C(=N1)NC)N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C17H29N5O9P2S/c1-3-4-5-6-7-34-17-20-15(18-2)14-16(21-17)22(10-19-14)13-8-11(31-33(26,27)28)12(30-13)9-29-32(23,24)25/h10-13H,3-9H2,1-2H3,(H,18,20,21)(H2,23,24,25)(H2,26,27,28)/t11-,12+,13+/m0/s1

>  <InChI Key>
BQPHCMZWQUVKCW-YNEHKIRRSA-N

