
 2-(3-Cyclopentyl-1-propynyl)adenosine

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.8994   -0.9851    0.1254 C   0  0  0  0  0
   -1.1708    0.4707    0.4690 C   0  0  0  0  0
   -0.0606    1.2142   -0.2552 C   0  0  0  0  0
    1.1662    0.3398    0.0070 C   0  0  0  0  0
    0.6195   -1.0994   -0.0039 C   0  0  0  0  0
    2.3002    0.5885   -0.9942 C   0  0  0  0  0
    3.4356   -0.2576   -0.7115 C   0  0  0  0  0
    4.3715   -0.9551   -0.4784 C   0  0  0  0  0
    5.4760   -1.8181   -0.2066 C   0  0  0  0  0
    6.6392   -1.1953    0.0805 N   0  0  0  0  0
    7.6073   -2.0955    0.3261 C   0  0  0  0  0
    7.4869   -3.4756    0.3147 C   0  0  0  0  0
    6.2206   -3.9992   -0.0002 C   0  0  0  0  0
    5.2086   -3.1396   -0.2492 N   0  0  0  0  0
    5.9532   -5.3611   -0.0508 N   0  0  0  0  0
    8.6860   -4.0722    0.6390 N   0  0  0  0  0
    9.5194   -3.0697    0.8259 C   0  0  0  0  0
    8.9128   -1.8506    0.6557 N   0  0  0  0  0
    9.5690   -0.5607    0.6908 C   0  0  0  0  0
    8.7390    0.6528    1.1644 C   0  0  0  0  0
    9.8478    1.5554    1.6744 C   0  0  0  0  0
   10.7233    0.5291    2.4041 C   0  0  0  0  0
   10.7397   -0.6428    1.5547 O   0  0  0  0  0
   12.1533    0.9740    2.6917 C   0  0  0  0  0
   12.8232    1.3278    1.4804 O   0  0  0  0  0
   10.4859    2.1590    0.5451 O   0  0  0  0  0
    7.8559    0.3588    2.2539 O   0  0  0  0  0
   -1.3036   -1.6698    0.8772 H   0  0  0  0  0
   -1.3661   -1.2353   -0.8354 H   0  0  0  0  0
   -1.0885    0.6240    1.5511 H   0  0  0  0  0
   -2.1661    0.7929    0.1518 H   0  0  0  0  0
   -0.2819    1.2738   -1.3276 H   0  0  0  0  0
    0.0687    2.2322    0.1254 H   0  0  0  0  0
    1.5321    0.5551    1.0215 H   0  0  0  0  0
    0.8766   -1.6419   -0.9208 H   0  0  0  0  0
    1.0367   -1.6668    0.8367 H   0  0  0  0  0
    2.5977    1.6428   -0.9500 H   0  0  0  0  0
    1.9437    0.4062   -2.0152 H   0  0  0  0  0
    4.9708   -5.5653    0.0783 H   0  0  0  0  0
    6.6241   -5.9243    0.4621 H   0  0  0  0  0
   10.5689   -3.1657    1.0793 H   0  0  0  0  0
    9.9511   -0.3839   -0.3226 H   0  0  0  0  0
    8.1624    1.1004    0.3485 H   0  0  0  0  0
    9.5023    2.3440    2.3497 H   0  0  0  0  0
   10.2506    0.2297    3.3478 H   0  0  0  0  0
   12.7263    0.1698    3.1642 H   0  0  0  0  0
   12.1622    1.8476    3.3502 H   0  0  0  0  0
   12.8882    0.4996    0.9643 H   0  0  0  0  0
   11.4265    2.3153    0.7802 H   0  0  0  0  0
    7.0647   -0.0560    1.8520 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
2-(3-Cyclopentyl-1-propynyl)adenosine

>  <PubChem CID>
132348

>  <Formula>
C18H23N5O4

>  <Molecular Weight>
373.413000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclopentylprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(C1)CC#CC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
C1CCC(C1)CC#CC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C18H23N5O4/c19-16-13-17(22-12(21-16)7-3-6-10-4-1-2-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-2,4-6,8H2,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1

>  <InChI Key>
ACTXLGWFGGOOKX-XKLVTHTNSA-N

