
 CHEMBL42627

 63 65  0  0  0  0  0  0  0  0999 V2000
    3.0455    8.3725    1.0971 C   0  0  0  0  0
    2.5394    6.9489    0.9213 C   0  0  0  0  0
    3.3105    5.9191    1.7523 C   0  0  0  0  0
    4.7858    5.8362    1.3607 C   0  0  0  0  0
    5.5138    4.7064    2.0968 C   0  0  0  0  0
    7.0103    4.6488    1.7757 C   0  0  0  0  0
    7.3061    4.2750    0.0208 S   0  0  0  0  0
    9.0749    4.3791    0.0404 C   0  0  0  0  0
    9.6119    5.6045   -0.1359 N   0  0  0  0  0
   10.9508    5.5436   -0.1823 C   0  0  0  0  0
   11.7462    4.4185   -0.0550 C   0  0  0  0  0
   11.0846    3.1926    0.1466 C   0  0  0  0  0
    9.7284    3.2082    0.1870 N   0  0  0  0  0
   11.7874    1.9918    0.2952 N   0  0  0  0  0
   11.0682    0.8126   -0.1391 C   0  0  0  0  0
   13.0814    4.7469   -0.1702 N   0  0  0  0  0
   13.0914    6.0502   -0.3616 C   0  0  0  0  0
   11.8281    6.5756   -0.3745 N   0  0  0  0  0
   11.4551    7.9638   -0.5341 C   0  0  0  0  0
   11.3150    8.7088    0.7878 C   0  0  0  0  0
   11.6490   10.1238    0.3755 C   0  0  0  0  0
   12.7998    9.8663   -0.5967 C   0  0  0  0  0
   12.4610    8.6567   -1.3094 O   0  0  0  0  0
   13.0938   10.9974   -1.5812 C   0  0  0  0  0
   13.3322   12.2421   -0.9396 O   0  0  0  0  0
   14.7005   12.4189   -0.1337 P   0  0  0  0  0
   14.9107   11.5086    1.0248 O   0  0  0  0  0
   15.8535   12.4436   -1.2298 O   0  0  0  0  0
   14.6846   13.9495    0.3152 O   0  0  0  0  0
   10.5331   10.6875   -0.3046 O   0  0  0  0  0
    9.4644   11.4930    0.5687 P   0  0  0  0  0
    8.8589   10.7798    1.7250 O   0  0  0  0  0
   10.1570   12.8905    0.8863 O   0  0  0  0  0
    8.3735   11.9449   -0.5045 O   0  0  0  0  0
    2.4009    9.0711    0.5544 H   0  0  0  0  0
    4.0597    8.4901    0.7032 H   0  0  0  0  0
    3.0486    8.6609    2.1529 H   0  0  0  0  0
    2.5865    6.6777   -0.1401 H   0  0  0  0  0
    1.4827    6.9118    1.2108 H   0  0  0  0  0
    2.8407    4.9384    1.6073 H   0  0  0  0  0
    3.2210    6.1608    2.8179 H   0  0  0  0  0
    5.2874    6.7833    1.5885 H   0  0  0  0  0
    4.8484    5.6868    0.2773 H   0  0  0  0  0
    5.0423    3.7420    1.8688 H   0  0  0  0  0
    5.4021    4.8582    3.1780 H   0  0  0  0  0
    7.4811    3.8710    2.3867 H   0  0  0  0  0
    7.4801    5.6055    2.0298 H   0  0  0  0  0
   12.7328    2.0960   -0.0684 H   0  0  0  0  0
   10.1945    0.6214    0.4934 H   0  0  0  0  0
   11.7242   -0.0602   -0.0606 H   0  0  0  0  0
   10.7477    0.8972   -1.1833 H   0  0  0  0  0
   13.9774    6.6581   -0.4983 H   0  0  0  0  0
   10.5263    8.0020   -1.1152 H   0  0  0  0  0
   12.0485    8.3528    1.5220 H   0  0  0  0  0
   10.3156    8.5827    1.2131 H   0  0  0  0  0
   11.9478   10.7651    1.2105 H   0  0  0  0  0
   13.7036    9.6275   -0.0260 H   0  0  0  0  0
   12.2524   11.1306   -2.2705 H   0  0  0  0  0
   13.9510   10.7358   -2.2126 H   0  0  0  0  0
   15.8409   13.2809   -1.7285 H   0  0  0  0  0
   14.4070   14.0223    1.2486 H   0  0  0  0  0
   10.1647   13.4505    0.0857 H   0  0  0  0  0
    7.6464   11.2943   -0.5471 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>
CHEMBL42627

>  <PubChem CID>
44289121

>  <Formula>
C17H29N5O9P2S

>  <Molecular Weight>
541.453000

>  <IUPAC Name>
[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=CN2C3CC(C(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)

>  <InChI Key>
BQPHCMZWQUVKCW-UHFFFAOYSA-N

