
 CHEMBL2374412

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.7133   -1.9794   -0.5892 C   0  0  0  0  0
    2.1370   -1.4170   -0.7300 C   0  0  0  0  0
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    3.8488   -4.3232   -5.1175 C   0  0  0  0  0
    3.4042   -5.6248   -5.2172 C   0  0  0  0  0
    2.8436   -6.1767   -4.0567 C   0  0  0  0  0
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    2.3433   -7.4720   -3.9925 N   0  0  0  0  0
    3.6198   -6.1184   -6.4860 N   0  0  0  0  0
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    4.3324   -4.0079   -6.3589 N   0  0  0  0  0
    4.7822   -2.7022   -6.7913 C   0  0  0  0  0
    5.4821   -1.8055   -5.7482 C   0  0  0  0  0
    6.2858   -0.8916   -6.6531 C   0  0  0  0  0
    6.7520   -1.8739   -7.7298 C   0  0  0  0  0
    5.6958   -2.8541   -7.9043 O   0  0  0  0  0
    7.0598   -1.2339   -9.0791 C   0  0  0  0  0
    7.5492   -2.2296   -9.9800 O   0  0  0  0  0
    5.4346    0.1231   -7.1881 O   0  0  0  0  0
    6.3951   -2.5000   -4.8934 O   0  0  0  0  0
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    2.3129    2.9143   -0.9278 C   0  0  0  0  0
    1.2325    2.2456   -1.4970 C   0  0  0  0  0
    1.1628    0.8511   -1.4453 C   0  0  0  0  0
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    0.7333   -3.0434   -0.3334 H   0  0  0  0  0
    0.1440   -1.8816   -1.5205 H   0  0  0  0  0
    2.6786   -1.7142    0.1790 H   0  0  0  0  0
    3.8139   -1.5109   -2.1145 H   0  0  0  0  0
    2.2394   -1.8274   -2.8520 H   0  0  0  0  0
    2.4383   -3.9710   -1.2451 H   0  0  0  0  0
    2.3482   -7.8311   -3.0473 H   0  0  0  0  0
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    3.8958   -2.1902   -7.1875 H   0  0  0  0  0
    4.7629   -1.2600   -5.1280 H   0  0  0  0  0
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    7.6223   -2.4424   -7.3787 H   0  0  0  0  0
    7.8240   -0.4573   -8.9834 H   0  0  0  0  0
    6.1637   -0.8016   -9.5353 H   0  0  0  0  0
    6.9127   -2.9678   -9.9291 H   0  0  0  0  0
    5.3265    0.8045   -6.4987 H   0  0  0  0  0
    5.8474   -2.9695   -4.2290 H   0  0  0  0  0
    4.0604    0.2496    0.2392 H   0  0  0  0  0
    4.1737    2.7086    0.1336 H   0  0  0  0  0
    2.3631    3.9993   -0.9655 H   0  0  0  0  0
    0.4387    2.8102   -1.9799 H   0  0  0  0  0
    0.3073    0.3636   -1.9057 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  2 24  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2374412

>  <PubChem CID>
15036661

>  <Formula>
C19H24N6O4

>  <Molecular Weight>
400.439000

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

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CNC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@H](CNC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H24N6O4/c1-10(11-5-3-2-4-6-11)7-21-19-23-16(20)13-17(24-19)25(9-22-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H3,20,21,23,24)/t10-,12-,14-,15-,18-/m1/s1

>  <InChI Key>
AICJVUAYBZJGAJ-DPHITLOKSA-N

