
 CHEMBL2070507

 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.8009   -2.5368    0.3703 C   0  0  0  0  0
   -3.8796   -1.3116    0.5288 C   0  0  0  0  0
   -2.6917   -2.2161    0.1253 C   0  0  0  0  0
   -3.5556   -3.4232    0.5612 C   0  0  0  0  0
   -2.3776   -2.1811   -1.3153 N   0  0  0  0  0
   -1.3325   -2.8965   -1.8645 C   0  0  0  0  0
   -0.5569   -3.5890   -1.2101 O   0  0  0  0  0
   -1.1939   -2.7013   -3.3728 C   0  0  0  0  0
   -0.4177   -3.8370   -4.0434 C   0  0  0  0  0
   -0.8945   -3.6992   -5.4769 C   0  0  0  0  0
   -2.3839   -3.3860   -5.2482 C   0  0  0  0  0
   -2.4731   -2.6042   -4.0287 O   0  0  0  0  0
   -3.0316   -2.6764   -6.3316 N   0  0  0  0  0
   -3.6640   -1.4632   -6.2779 C   0  0  0  0  0
   -4.1698   -1.1165   -7.4442 N   0  0  0  0  0
   -3.8542   -2.1600   -8.2890 C   0  0  0  0  0
   -3.1321   -3.1327   -7.6178 C   0  0  0  0  0
   -2.6273   -4.2688   -8.1254 N   0  0  0  0  0
   -2.9279   -4.3807   -9.4367 C   0  0  0  0  0
   -3.6148   -3.5179  -10.2161 N   0  0  0  0  0
   -4.1064   -2.3909   -9.6515 C   0  0  0  0  0
   -4.8164   -1.5082  -10.4547 N   0  0  0  0  0
   -0.1805   -2.6178   -6.0901 O   0  0  0  0  0
   -0.8026   -5.1300   -3.5648 O   0  0  0  0  0
   -5.5805   -2.6442    1.1286 H   0  0  0  0  0
   -5.2552   -2.6220   -0.6232 H   0  0  0  0  0
   -3.8144   -0.9418    1.5590 H   0  0  0  0  0
   -4.1007   -0.4680   -0.1312 H   0  0  0  0  0
   -1.7926   -2.0570    0.7306 H   0  0  0  0  0
   -3.5118   -4.3142   -0.0713 H   0  0  0  0  0
   -3.3865   -3.7244    1.6020 H   0  0  0  0  0
   -3.0269   -1.7708   -1.9815 H   0  0  0  0  0
   -0.6822   -1.7444   -3.5359 H   0  0  0  0  0
    0.6648   -3.7235   -3.9261 H   0  0  0  0  0
   -0.7444   -4.6067   -6.0704 H   0  0  0  0  0
   -2.9590   -4.3039   -5.0741 H   0  0  0  0  0
   -3.7293   -0.8764   -5.3700 H   0  0  0  0  0
   -2.5676   -5.2781   -9.9326 H   0  0  0  0  0
   -4.5961   -1.6203  -11.4352 H   0  0  0  0  0
   -4.8534   -0.5654  -10.0833 H   0  0  0  0  0
   -0.3452   -2.6782   -7.0509 H   0  0  0  0  0
   -0.5046   -5.1811   -2.6305 H   0  0  0  0  0
  1  4  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  5  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 35  1  0  0  0
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 11 13  1  0  0  0
 11 36  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
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 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2070507

>  <PubChem CID>
10449535

>  <Formula>
C14H18N6O4

>  <Molecular Weight>
334.336000

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

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(C1)NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1CC(C1)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1

>  <InChI Key>
CGYRWWMWNACLSU-AEISUSGSSA-N

