
 CHEMBL2113407

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.0652    5.6261   -4.7689 C   0  0  0  0  0
    4.2521    6.5536   -3.8852 C   0  0  0  0  0
    4.7151    6.5092   -2.5183 N   0  0  0  0  0
    3.8716    6.4614   -1.4330 C   0  0  0  0  0
    2.6459    6.3951   -1.5061 O   0  0  0  0  0
    4.5992    6.5010   -0.0884 C   0  0  0  0  0
    3.9711    5.5390    0.9282 C   0  0  0  0  0
    5.1432    5.2920    1.8608 C   0  0  0  0  0
    6.2989    5.2345    0.8512 C   0  0  0  0  0
    5.9939    6.1696   -0.2093 O   0  0  0  0  0
    7.5990    5.5460    1.3988 N   0  0  0  0  0
    8.1537    6.7906    1.5406 C   0  0  0  0  0
    9.3712    6.7353    2.0420 N   0  0  0  0  0
    9.6062    5.3910    2.2335 C   0  0  0  0  0
    8.5061    4.6334    1.8596 C   0  0  0  0  0
    8.3747    3.2967    1.9242 N   0  0  0  0  0
    9.5001    2.7406    2.4209 C   0  0  0  0  0
   10.6383    3.3470    2.8288 N   0  0  0  0  0
   10.7172    4.6893    2.7283 C   0  0  0  0  0
   11.8930    5.3123    3.1277 N   0  0  0  0  0
    9.5443    1.3141    2.4771 C   0  0  0  0  0
    9.7812    0.1489    2.5293 C   0  0  0  0  0
   10.0687   -1.2647    2.5926 C   0  0  0  0  0
   11.5673   -1.5284    2.4352 C   0  0  0  0  0
   11.8828   -3.0259    2.4963 C   0  0  0  0  0
   13.3751   -3.3017    2.3559 C   0  0  0  0  0
   13.8206   -2.8926    1.0711 O   0  0  0  0  0
    5.2509    6.3994    2.7647 O   0  0  0  0  0
    3.5819    4.2895    0.3577 O   0  0  0  0  0
    4.7307    5.6982   -5.8092 H   0  0  0  0  0
    4.9612    4.5855   -4.4453 H   0  0  0  0  0
    6.1305    5.8811   -4.7335 H   0  0  0  0  0
    3.1920    6.2886   -3.9358 H   0  0  0  0  0
    4.3612    7.5872   -4.2258 H   0  0  0  0  0
    5.7100    6.5836   -2.3199 H   0  0  0  0  0
    4.5559    7.5331    0.2832 H   0  0  0  0  0
    3.1030    5.9819    1.4259 H   0  0  0  0  0
    5.0786    4.3656    2.4414 H   0  0  0  0  0
    6.3541    4.2465    0.3778 H   0  0  0  0  0
    7.6281    7.6952    1.2631 H   0  0  0  0  0
   12.4281    4.7455    3.7717 H   0  0  0  0  0
   11.7754    6.2961    3.3437 H   0  0  0  0  0
    9.5184   -1.7925    1.8048 H   0  0  0  0  0
    9.7221   -1.6736    3.5490 H   0  0  0  0  0
   12.1205   -1.0060    3.2264 H   0  0  0  0  0
   11.9148   -1.1121    1.4812 H   0  0  0  0  0
   11.3429   -3.5355    1.6889 H   0  0  0  0  0
   11.5289   -3.4391    3.4477 H   0  0  0  0  0
   13.5708   -4.3731    2.4618 H   0  0  0  0  0
   13.9466   -2.7624    3.1180 H   0  0  0  0  0
   14.7816   -3.0375    1.0412 H   0  0  0  0  0
    4.6388    6.2286    3.5046 H   0  0  0  0  0
    2.8274    4.4692   -0.2415 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  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 36  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113407

>  <PubChem CID>
10386492

>  <Formula>
C18H24N6O5

>  <Molecular Weight>
404.427000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-amino-2-(6-hydroxyhex-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C18H24N6O5/c1-2-20-17(28)14-12(26)13(27)18(29-14)24-9-21-11-15(19)22-10(23-16(11)24)7-5-3-4-6-8-25/h9,12-14,18,25-27H,2-4,6,8H2,1H3,(H,20,28)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
APICKFOATAPNKD-MOROJQBDSA-N

