
 CHEMBL2113547

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.4770   -1.2027    2.1798 C   0  0  0  0  0
    1.8209    0.1437    2.7864 C   0  0  0  0  0
    2.8659    0.7235    2.0100 O   0  0  0  0  0
    3.3110    1.9669    2.5505 C   0  0  0  0  0
    4.4554    2.4883    1.6908 C   0  0  0  0  0
    4.1174    2.6991    0.2125 C   0  0  0  0  0
    5.2449    3.6259   -0.2201 C   0  0  0  0  0
    5.4088    4.5069    1.0353 C   0  0  0  0  0
    4.9220    3.7599    2.1784 O   0  0  0  0  0
    6.7459    4.9734    1.3331 N   0  0  0  0  0
    7.1618    6.2790    1.3336 C   0  0  0  0  0
    8.3909    6.4047    1.7934 N   0  0  0  0  0
    8.7872    5.1197    2.1053 C   0  0  0  0  0
    7.7927    4.2129    1.7789 C   0  0  0  0  0
    7.8440    2.8729    1.8818 N   0  0  0  0  0
    9.0216    2.4916    2.4135 C   0  0  0  0  0
   10.0655    3.2451    2.8020 N   0  0  0  0  0
    9.9754    4.5932    2.6543 C   0  0  0  0  0
   11.0454    5.4151    3.0275 N   0  0  0  0  0
   12.3635    4.8036    2.9491 C   0  0  0  0  0
   12.7602    4.4774    1.5061 C   0  0  0  0  0
   14.2733    4.5776    1.5183 C   0  0  0  0  0
   14.5191    5.8161    2.3623 C   0  0  0  0  0
   13.4504    5.7678    3.4539 C   0  0  0  0  0
    9.2333    0.8017    2.5728 Cl  0  0  0  0  0
    6.3905    2.8522   -0.5891 O   0  0  0  0  0
    2.8684    3.3749    0.0429 O   0  0  0  0  0
    0.6072   -1.6443    2.6738 H   0  0  0  0  0
    2.3223   -1.8928    2.2770 H   0  0  0  0  0
    1.2688   -1.1054    1.1093 H   0  0  0  0  0
    2.1475    0.0133    3.8241 H   0  0  0  0  0
    0.9447    0.8004    2.7627 H   0  0  0  0  0
    3.6609    1.8279    3.5809 H   0  0  0  0  0
    2.4832    2.6852    2.5822 H   0  0  0  0  0
    5.2924    1.7823    1.7645 H   0  0  0  0  0
    4.0919    1.7586   -0.3474 H   0  0  0  0  0
    4.9795    4.2405   -1.0865 H   0  0  0  0  0
    4.7561    5.3851    0.9573 H   0  0  0  0  0
    6.5296    7.0965    1.0091 H   0  0  0  0  0
   10.9473    6.3392    2.6114 H   0  0  0  0  0
   12.4080    3.8986    3.5707 H   0  0  0  0  0
   12.3391    5.2077    0.8035 H   0  0  0  0  0
   12.4197    3.4838    1.1974 H   0  0  0  0  0
   14.7091    3.6935    1.9982 H   0  0  0  0  0
   14.6915    4.6664    0.5122 H   0  0  0  0  0
   15.5326    5.8417    2.7737 H   0  0  0  0  0
   14.3811    6.7161    1.7516 H   0  0  0  0  0
   13.8848    5.3754    4.3815 H   0  0  0  0  0
   13.0760    6.7730    3.6765 H   0  0  0  0  0
    6.8157    2.4973    0.2190 H   0  0  0  0  0
    2.1722    2.7040    0.1780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 38  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113547

>  <PubChem CID>
11003842

>  <Formula>
C17H24ClN5O4

>  <Molecular Weight>
397.860000

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

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3NC4CCCC4)Cl)O)O

>  <Isomeric SMILES>
CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NC4CCCC4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C17H24ClN5O4/c1-2-26-7-10-12(24)13(25)16(27-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,2-7H2,1H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1

>  <InChI Key>
AWTMTQOYFLGHJN-XNIJJKJLSA-N

