
 CHEMBL95302

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.6094    2.0052    3.6531 C   0  0  0  0  0
    4.3001    2.3935    2.2054 C   0  0  0  0  0
    3.8296    3.8542    2.1328 C   0  0  0  0  0
    5.5007    2.0903    1.3064 C   0  0  0  0  0
    6.5642    3.0215    1.2746 C   0  0  0  0  0
    7.7023    2.8123    0.4980 C   0  0  0  0  0
    7.8091    1.6528   -0.2471 C   0  0  0  0  0
    6.7820    0.7107   -0.2142 C   0  0  0  0  0
    5.6058    0.8974    0.5387 C   0  0  0  0  0
    4.6053   -0.0977    0.5838 N   0  0  0  0  0
    4.4940   -1.3534   -0.0424 C   0  0  0  0  0
    5.5604   -2.0017   -0.5930 N   0  0  0  0  0
    5.3817   -3.1902   -1.1999 C   0  0  0  0  0
    4.2378   -3.8818   -1.3427 N   0  0  0  0  0
    3.2116   -3.2227   -0.7844 C   0  0  0  0  0
    3.2452   -2.0068   -0.1237 C   0  0  0  0  0
    1.9835   -1.6669    0.3250 N   0  0  0  0  0
    1.2054   -2.6586   -0.0656 C   0  0  0  0  0
    1.9030   -3.6196   -0.7456 N   0  0  0  0  0
    1.3982   -4.8230   -1.3731 C   0  0  0  0  0
    2.0835   -6.1295   -0.9256 C   0  0  0  0  0
    0.9821   -7.1261   -1.2343 C   0  0  0  0  0
   -0.2443   -6.3495   -0.7341 C   0  0  0  0  0
   -0.0259   -4.9688   -1.1169 O   0  0  0  0  0
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   -1.5980   -6.7925   -2.7038 O   0  0  0  0  0
    0.9840   -7.3643   -2.6442 O   0  0  0  0  0
    2.3625   -6.1709    0.4801 O   0  0  0  0  0
    4.8707    0.9442    3.7292 H   0  0  0  0  0
    3.7406    2.1833    4.2962 H   0  0  0  0  0
    5.4480    2.5845    4.0563 H   0  0  0  0  0
    3.4351    1.8091    1.8793 H   0  0  0  0  0
    4.5423    4.5471    2.5918 H   0  0  0  0  0
    2.8796    3.9741    2.6652 H   0  0  0  0  0
    3.6725    4.1654    1.0938 H   0  0  0  0  0
    6.5253    3.9301    1.8705 H   0  0  0  0  0
    8.5006    3.5481    0.4860 H   0  0  0  0  0
    8.6932    1.4672   -0.8524 H   0  0  0  0  0
    6.9236   -0.1823   -0.8125 H   0  0  0  0  0
    3.6953    0.2030    0.9129 H   0  0  0  0  0
    6.2723   -3.6424   -1.6266 H   0  0  0  0  0
    0.1386   -2.7267    0.1102 H   0  0  0  0  0
    1.5002   -4.6818   -2.4566 H   0  0  0  0  0
    3.0084   -6.3264   -1.4774 H   0  0  0  0  0
    1.0920   -8.0825   -0.7144 H   0  0  0  0  0
   -0.2798   -6.3673    0.3623 H   0  0  0  0  0
   -2.4048   -6.1998   -0.9195 H   0  0  0  0  0
   -1.7772   -7.8644   -0.9668 H   0  0  0  0  0
   -1.5490   -5.8458   -2.9430 H   0  0  0  0  0
    0.0606   -7.5503   -2.9216 H   0  0  0  0  0
    3.1850   -5.6621    0.6188 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
 15 19  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 28  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL95302

>  <PubChem CID>
44328202

>  <Formula>
C19H23N5O4

>  <Molecular Weight>
385.424000

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

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)C1=CC=CC=C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CC(C)C1=CC=CC=C1NC2=NC=NC3=C2N=CN3[C@@H]4C(C(C(O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1

>  <InChI Key>
AEIAQTQSFDKUPO-SRMCDNDASA-N

