
 N6-Cyclopentyladenosine

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.1250    0.3433   -0.5742 C   0  0  0  0  0
   -0.8821   -0.9133    0.2400 C   0  0  0  0  0
    0.6047   -1.1621    0.0435 C   0  0  0  0  0
    0.8939   -0.7512   -1.4090 C   0  0  0  0  0
   -0.3121    0.1050   -1.8403 C   0  0  0  0  0
    2.1147    0.0339   -1.5177 N   0  0  0  0  0
    3.3345   -0.5642   -1.2139 C   0  0  0  0  0
    4.2980    0.2777   -0.7520 N   0  0  0  0  0
    5.5071   -0.2224   -0.4264 C   0  0  0  0  0
    5.9186   -1.5031   -0.4746 N   0  0  0  0  0
    4.9428   -2.2982   -0.9410 C   0  0  0  0  0
    3.6616   -1.9342   -1.3226 C   0  0  0  0  0
    2.9513   -3.0536   -1.7202 N   0  0  0  0  0
    3.7888   -4.0609   -1.5920 C   0  0  0  0  0
    5.0036   -3.6538   -1.1189 N   0  0  0  0  0
    6.1727   -4.4621   -0.8535 C   0  0  0  0  0
    6.6513   -4.4519    0.6102 C   0  0  0  0  0
    7.4274   -5.7572    0.6344 C   0  0  0  0  0
    6.4664   -6.6662   -0.1476 C   0  0  0  0  0
    5.9211   -5.8479   -1.2139 O   0  0  0  0  0
    7.0954   -7.9216   -0.7408 C   0  0  0  0  0
    8.1344   -7.5680   -1.6577 O   0  0  0  0  0
    8.6830   -5.5388   -0.0156 O   0  0  0  0  0
    5.5794   -4.5354    1.5586 O   0  0  0  0  0
   -2.1854    0.5044   -0.7862 H   0  0  0  0  0
   -0.7434    1.2218   -0.0407 H   0  0  0  0  0
   -1.4632   -1.7502   -0.1636 H   0  0  0  0  0
   -1.1460   -0.7872    1.2940 H   0  0  0  0  0
    1.1744   -0.5510    0.7559 H   0  0  0  0  0
    0.8643   -2.2093    0.2314 H   0  0  0  0  0
    0.9338   -1.6230   -2.0705 H   0  0  0  0  0
   -0.0367    1.0471   -2.3266 H   0  0  0  0  0
   -0.9203   -0.4650   -2.5538 H   0  0  0  0  0
    2.0953    0.9543   -1.0880 H   0  0  0  0  0
    6.2380    0.5008   -0.0749 H   0  0  0  0  0
    3.5660   -5.0948   -1.8258 H   0  0  0  0  0
    6.9638   -4.1097   -1.5278 H   0  0  0  0  0
    7.2663   -3.5768    0.8444 H   0  0  0  0  0
    7.6142   -6.1430    1.6407 H   0  0  0  0  0
    5.6236   -6.9578    0.4902 H   0  0  0  0  0
    6.3550   -8.5099   -1.2906 H   0  0  0  0  0
    7.5326   -8.5458    0.0425 H   0  0  0  0  0
    7.6854   -7.1134   -2.3996 H   0  0  0  0  0
    8.9135   -6.3489   -0.5205 H   0  0  0  0  0
    5.1820   -3.6464    1.6199 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  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 35  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>
N6-Cyclopentyladenosine

>  <PubChem CID>
657378

>  <Formula>
C15H21N5O4

>  <Molecular Weight>
335.364000

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

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

>  <InChI Key>
SQMWSBKSHWARHU-SDBHATRESA-N

