
 CHEMBL607881

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.7430    1.1706   -0.3273 C   0  0  0  0  0
   -0.5310    0.1907    0.8131 C   0  0  0  0  0
    0.9762   -0.0085    0.8112 C   0  0  0  0  0
    1.3467   -0.0645   -0.6757 C   0  0  0  0  0
    0.2326    0.7088   -1.4047 C   0  0  0  0  0
    2.6336    0.5626   -0.9244 N   0  0  0  0  0
    3.7786   -0.2250   -0.8402 C   0  0  0  0  0
    3.7343   -1.5568   -1.1061 N   0  0  0  0  0
    4.8777   -2.2781   -1.0805 C   0  0  0  0  0
    6.1241   -1.8348   -0.8091 N   0  0  0  0  0
    6.1199   -0.5240   -0.5279 C   0  0  0  0  0
    5.0325    0.3328   -0.5255 C   0  0  0  0  0
    5.4240    1.6167   -0.2067 N   0  0  0  0  0
    6.7247    1.5354   -0.0160 C   0  0  0  0  0
    7.1902    0.2598   -0.1955 N   0  0  0  0  0
    8.5601   -0.1942   -0.0933 C   0  0  0  0  0
    9.3005   -0.3004   -1.4418 C   0  0  0  0  0
   10.7302   -0.0606   -0.9832 C   0  0  0  0  0
   10.5111    1.0716    0.0299 C   0  0  0  0  0
    9.3112    0.7148    0.7551 O   0  0  0  0  0
   11.6530    1.3149    1.0119 C   0  0  0  0  0
   11.9720    0.1210    1.7257 O   0  0  0  0  0
   11.2209   -1.2686   -0.3984 O   0  0  0  0  0
    8.9458    0.7317   -2.3717 O   0  0  0  0  0
    4.6928   -4.3215   -1.5276 I   0  0  0  0  0
   -1.7772    1.1797   -0.6825 H   0  0  0  0  0
   -0.4866    2.1859   -0.0038 H   0  0  0  0  0
   -1.0414   -0.7565    0.6033 H   0  0  0  0  0
   -0.9005    0.5774    1.7676 H   0  0  0  0  0
    1.4617    0.8381    1.3146 H   0  0  0  0  0
    1.2705   -0.9187    1.3417 H   0  0  0  0  0
    1.3162   -1.1011   -1.0328 H   0  0  0  0  0
    0.5985    1.5542   -1.9971 H   0  0  0  0  0
   -0.2819    0.0303   -2.0960 H   0  0  0  0  0
    2.7811    1.4825   -0.5138 H   0  0  0  0  0
    7.3746    2.3615    0.2483 H   0  0  0  0  0
    8.5558   -1.1595    0.4264 H   0  0  0  0  0
    9.1499   -1.2743   -1.9198 H   0  0  0  0  0
   11.4072    0.2450   -1.7861 H   0  0  0  0  0
   10.2935    2.0111   -0.4936 H   0  0  0  0  0
   11.3798    2.0785    1.7472 H   0  0  0  0  0
   12.5529    1.6430    0.4822 H   0  0  0  0  0
   11.1942   -0.0686    2.2867 H   0  0  0  0  0
   11.8830   -1.0230    0.2843 H   0  0  0  0  0
    8.1119    0.4652   -2.8022 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL607881

>  <PubChem CID>
46876641

>  <Formula>
C15H20IN5O4

>  <Molecular Weight>
461.260000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)I

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC(=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)I

>  <InChI Std. ID>
InChI=1S/C15H20IN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14?/m1/s1

>  <InChI Key>
ADUQODSMIAKKMU-OYBGHCQBSA-N

