
 (S)-PIA

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.8380    1.1135    0.5879 C   0  0  0  0  0
    2.9938    1.7177    1.3870 C   0  0  0  0  0
    2.6110    1.8092    2.8822 C   0  0  0  0  0
    3.6818    2.4265    3.7552 C   0  0  0  0  0
    4.1235    3.7389    3.5352 C   0  0  0  0  0
    5.1261    4.2925    4.3326 C   0  0  0  0  0
    5.6911    3.5452    5.3631 C   0  0  0  0  0
    5.2513    2.2443    5.5999 C   0  0  0  0  0
    4.2508    1.6880    4.8016 C   0  0  0  0  0
    4.1679    0.8623    1.2030 N   0  0  0  0  0
    5.2569    1.4290    0.5342 C   0  0  0  0  0
    5.0731    2.3648   -0.4354 N   0  0  0  0  0
    6.1521    2.8684   -1.0673 C   0  0  0  0  0
    7.4548    2.5707   -0.8730 N   0  0  0  0  0
    7.5925    1.6348    0.0840 C   0  0  0  0  0
    6.5806    1.0327    0.8158 C   0  0  0  0  0
    7.1013    0.1231    1.7135 N   0  0  0  0  0
    8.4028    0.1739    1.5241 C   0  0  0  0  0
    8.7537    1.0799    0.5530 N   0  0  0  0  0
   10.0944    1.2708    0.0414 C   0  0  0  0  0
   10.4310    2.5915   -0.6869 C   0  0  0  0  0
   11.9325    2.6450   -0.4647 C   0  0  0  0  0
   12.0002    2.2159    1.0063 C   0  0  0  0  0
   11.0471    1.1344    1.1380 O   0  0  0  0  0
   13.3723    1.7660    1.4958 C   0  0  0  0  0
   13.8749    0.6985    0.6903 O   0  0  0  0  0
   12.5552    1.7227   -1.3627 O   0  0  0  0  0
    9.8566    3.7589   -0.0862 O   0  0  0  0  0
    2.0916    1.0503   -0.4761 H   0  0  0  0  0
    0.9348    1.7252    0.6838 H   0  0  0  0  0
    1.6016    0.0998    0.9316 H   0  0  0  0  0
    3.1594    2.7358    1.0136 H   0  0  0  0  0
    2.3636    0.8072    3.2574 H   0  0  0  0  0
    1.6975    2.4090    2.9944 H   0  0  0  0  0
    3.6966    4.3386    2.7342 H   0  0  0  0  0
    5.4692    5.3069    4.1457 H   0  0  0  0  0
    6.4744    3.9753    5.9814 H   0  0  0  0  0
    5.6917    1.6599    6.4032 H   0  0  0  0  0
    3.9263    0.6686    4.9995 H   0  0  0  0  0
    4.5044    0.3859    2.0394 H   0  0  0  0  0
    5.9436    3.6162   -1.8286 H   0  0  0  0  0
    9.1372   -0.4233    2.0506 H   0  0  0  0  0
   10.2840    0.4215   -0.6280 H   0  0  0  0  0
   10.1504    2.5587   -1.7450 H   0  0  0  0  0
   12.3680    3.6374   -0.6172 H   0  0  0  0  0
   11.6475    3.0269    1.6560 H   0  0  0  0  0
   13.3214    1.4065    2.5289 H   0  0  0  0  0
   14.0888    2.5914    1.4459 H   0  0  0  0  0
   13.2732   -0.0559    0.8483 H   0  0  0  0  0
   13.3901    1.4198   -0.9436 H   0  0  0  0  0
    8.9063    3.7420   -0.3288 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 10  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  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
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 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
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
(S)-PIA

>  <PubChem CID>
5312112

>  <Formula>
C19H23N5O4

>  <Molecular Weight>
385.424000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2S)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1

>  <InChI Key>
RIRGCFBBHQEQQH-KFAHYOAQSA-N

