
 CCPA

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.1909    2.3545   -0.5510 C   0  0  0  0  0
    1.5487    2.2587    0.9306 C   0  0  0  0  0
    2.0134    0.8250    1.1646 C   0  0  0  0  0
    2.4792    0.3252   -0.2023 C   0  0  0  0  0
    1.4869    0.9847   -1.1557 C   0  0  0  0  0
    3.8347    0.7850   -0.4888 N   0  0  0  0  0
    4.7740   -0.1971   -0.8128 C   0  0  0  0  0
    4.4036   -1.3127   -1.4940 N   0  0  0  0  0
    5.3433   -2.2357   -1.7690 C   0  0  0  0  0
    6.6517   -2.2429   -1.4470 N   0  0  0  0  0
    6.9738   -1.1177   -0.7922 C   0  0  0  0  0
    6.1321   -0.0710   -0.4515 C   0  0  0  0  0
    6.8273    0.9052    0.2322 N   0  0  0  0  0
    8.0638    0.4546    0.3053 C   0  0  0  0  0
    8.2002   -0.7652   -0.2982 N   0  0  0  0  0
    9.3738   -1.6076   -0.3510 C   0  0  0  0  0
    9.9187   -1.8881   -1.7567 C   0  0  0  0  0
   11.3100   -2.3945   -1.4084 C   0  0  0  0  0
   11.7017   -1.4517   -0.2623 C   0  0  0  0  0
   10.4698   -0.9969    0.3700 O   0  0  0  0  0
   12.6045   -2.0723    0.8000 C   0  0  0  0  0
   12.9787   -1.0700    1.7472 O   0  0  0  0  0
   11.2356   -3.7510   -0.9719 O   0  0  0  0  0
   10.0360   -0.7190   -2.5777 O   0  0  0  0  0
    4.7944   -3.6150   -2.6199 Cl  0  0  0  0  0
    0.1410    2.6300   -0.6959 H   0  0  0  0  0
    1.8002    3.1278   -1.0324 H   0  0  0  0  0
    0.6971    2.5092    1.5718 H   0  0  0  0  0
    2.3531    2.9650    1.1658 H   0  0  0  0  0
    2.7883    0.7669    1.9359 H   0  0  0  0  0
    1.1609    0.2225    1.5027 H   0  0  0  0  0
    2.3876   -0.7662   -0.2427 H   0  0  0  0  0
    1.8583    1.0642   -2.1825 H   0  0  0  0  0
    0.5605    0.3977   -1.1818 H   0  0  0  0  0
    4.2313    1.4630    0.1598 H   0  0  0  0  0
    8.8869    0.9635    0.7932 H   0  0  0  0  0
    9.1242   -2.5388    0.1758 H   0  0  0  0  0
    9.3152   -2.6262   -2.2936 H   0  0  0  0  0
   12.0302   -2.3302   -2.2304 H   0  0  0  0  0
   12.1673   -0.5426   -0.6624 H   0  0  0  0  0
   13.5188   -2.4763    0.3560 H   0  0  0  0  0
   12.0924   -2.8649    1.3548 H   0  0  0  0  0
   12.1448   -0.6886    2.0800 H   0  0  0  0  0
   11.1107   -4.3091   -1.7629 H   0  0  0  0  0
   10.2247    0.0543   -2.0148 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>
CCPA

>  <PubChem CID>
123807

>  <Formula>
C15H20ClN5O4

>  <Molecular Weight>
369.806000

>  <IUPAC Name>
(2R,3R,4S,5R)-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=CN3[C@H]4[C@@H]([C@@H]([C@H](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)/t8-,10-,11-,14-/m1/s1

>  <InChI Key>
XSMYYYQVWPZWIZ-IDTAVKCVSA-N

