
 CHEMBL2113418

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3649    0.1474   -0.3799 C   0  0  0  0  0
    2.4194    1.4564    0.3842 C   0  0  0  0  0
    3.1595    2.4592   -0.3513 N   0  0  0  0  0
    2.9538    3.8084   -0.1417 C   0  0  0  0  0
    2.0888    4.2663    0.6005 O   0  0  0  0  0
    3.8667    4.6906   -0.9926 C   0  0  0  0  0
    3.7577    6.1855   -0.6645 C   0  0  0  0  0
    5.0622    6.6916   -1.2813 C   0  0  0  0  0
    6.0111    5.5630   -0.8102 C   0  0  0  0  0
    5.2533    4.3238   -0.8661 O   0  0  0  0  0
    7.2157    5.3936   -1.5906 N   0  0  0  0  0
    7.2995    4.8763   -2.8575 C   0  0  0  0  0
    8.5406    4.8332   -3.2940 N   0  0  0  0  0
    9.2969    5.3135   -2.2444 C   0  0  0  0  0
    8.4892    5.6699   -1.1751 C   0  0  0  0  0
    8.8837    6.1611    0.0110 N   0  0  0  0  0
   10.2298    6.2513    0.0676 C   0  0  0  0  0
   11.1352    5.9357   -0.8852 N   0  0  0  0  0
   10.6815    5.4754   -2.0726 C   0  0  0  0  0
   11.6113    5.1522   -3.0553 N   0  0  0  0  0
    5.4828    8.0858   -0.8348 C   0  0  0  0  0
    4.8758    6.7041   -2.7116 O   0  0  0  0  0
    3.7542    6.4444    0.7423 O   0  0  0  0  0
    1.7972   -0.6011    0.1811 H   0  0  0  0  0
    3.3710   -0.2462   -0.5583 H   0  0  0  0  0
    1.8836    0.2841   -1.3543 H   0  0  0  0  0
    2.9186    1.3172    1.3486 H   0  0  0  0  0
    1.4053    1.8213    0.5782 H   0  0  0  0  0
    4.0667    2.2060   -0.7320 H   0  0  0  0  0
    3.5918    4.5185   -2.0413 H   0  0  0  0  0
    2.8604    6.6304   -1.1074 H   0  0  0  0  0
    6.2974    5.7009    0.2398 H   0  0  0  0  0
    6.4266    4.5512   -3.4103 H   0  0  0  0  0
   10.6426    6.6211    1.0024 H   0  0  0  0  0
   12.5194    4.9487   -2.6588 H   0  0  0  0  0
   11.2493    4.5022   -3.7448 H   0  0  0  0  0
    5.6499    8.1469    0.2444 H   0  0  0  0  0
    4.7161    8.8199   -1.1089 H   0  0  0  0  0
    6.4039    8.3955   -1.3405 H   0  0  0  0  0
    5.5986    7.2212   -3.1145 H   0  0  0  0  0
    2.9607    5.9952    1.1093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 32  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113418

>  <PubChem CID>
10567830

>  <Formula>
C13H18N6O4

>  <Molecular Weight>
322.325000

>  <IUPAC Name>
(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-4-methyloxolane-2-carboxamide

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)(C)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=CN=C3N)(C)O)O

>  <InChI Std. ID>
InChI=1S/C13H18N6O4/c1-3-15-11(21)7-8(20)13(2,22)12(23-7)19-5-18-6-9(14)16-4-17-10(6)19/h4-5,7-8,12,20,22H,3H2,1-2H3,(H,15,21)(H2,14,16,17)/t7-,8+,12+,13+/m0/s1

>  <InChI Key>
FAGCJFVAXVJDMA-XDPNNTCOSA-N

