
 AC1L1BPF

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.1267    1.8450    0.7366 C   0  0  0  0  0
   -0.0653    0.6603    1.6825 C   0  0  0  0  0
    1.1493   -0.1262    1.2019 C   0  0  0  0  0
    1.2761    0.1660   -0.3040 C   0  0  0  0  0
    0.1909    1.2116   -0.6089 C   0  0  0  0  0
    2.5732    0.7379   -0.6210 N   0  0  0  0  0
    3.6890   -0.0907   -0.6150 C   0  0  0  0  0
    3.5925   -1.4203   -0.8666 N   0  0  0  0  0
    4.7296   -2.1423   -0.9093 C   0  0  0  0  0
    6.0064   -1.7390   -0.7434 N   0  0  0  0  0
    6.0454   -0.4247   -0.4685 C   0  0  0  0  0
    4.9723    0.4431   -0.3808 C   0  0  0  0  0
    5.4024    1.7197   -0.0833 N   0  0  0  0  0
    6.7146    1.6281   -0.0107 C   0  0  0  0  0
    7.1493    0.3556   -0.2605 N   0  0  0  0  0
    8.5146   -0.1068   -0.3807 C   0  0  0  0  0
    8.9307   -0.4628   -1.8193 C   0  0  0  0  0
   10.4379   -0.3561   -1.6729 C   0  0  0  0  0
   10.5377    0.9456   -0.8605 C   0  0  0  0  0
    9.4441    0.9073    0.0925 O   0  0  0  0  0
   11.8577    1.1539   -0.1262 C   0  0  0  0  0
   12.0821    0.0912    0.8022 O   0  0  0  0  0
   10.9004   -1.5148   -0.9753 O   0  0  0  0  0
    8.5003    0.5040   -2.7901 O   0  0  0  0  0
    4.5311   -3.8091   -1.2427 Cl  0  0  0  0  0
   -1.1037    2.3374    0.7457 H   0  0  0  0  0
    0.6367    2.5872    1.0018 H   0  0  0  0  0
   -0.9701    0.0501    1.5812 H   0  0  0  0  0
    0.0240    0.9639    2.7297 H   0  0  0  0  0
    2.0393    0.1976    1.7564 H   0  0  0  0  0
    1.0212   -1.1964    1.3929 H   0  0  0  0  0
    1.0867   -0.7311   -0.9067 H   0  0  0  0  0
    0.4962    1.9592   -1.3502 H   0  0  0  0  0
   -0.7061    0.7083   -0.9924 H   0  0  0  0  0
    2.7850    1.6404   -0.2007 H   0  0  0  0  0
    7.3902    2.4475    0.2027 H   0  0  0  0  0
    8.6265   -0.9656    0.2925 H   0  0  0  0  0
    8.5833   -1.4552   -2.1244 H   0  0  0  0  0
   10.9723   -0.2788   -2.6248 H   0  0  0  0  0
   10.3586    1.8094   -1.5122 H   0  0  0  0  0
   11.8504    2.0917    0.4364 H   0  0  0  0  0
   12.6948    1.1721   -0.8301 H   0  0  0  0  0
   11.3965    0.1954    1.4914 H   0  0  0  0  0
   11.6413   -1.2456   -0.3887 H   0  0  0  0  0
    7.5396    0.3973   -2.9128 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>
AC1L1BPF

>  <PubChem CID>
1547

>  <Formula>
C15H20ClN5O4

>  <Molecular Weight>
369.806000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C15H20ClN5O4/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)

>  <InChI Key>
XSMYYYQVWPZWIZ-UHFFFAOYSA-N

