
 CHEMBL98278

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.3832   -3.9084    3.4347 C   0  0  0  0  0
   -0.6482   -4.5595    2.2316 C   0  0  0  0  0
   -0.0863   -4.0903    1.0428 C   0  0  0  0  0
    0.7506   -2.9643    1.0471 C   0  0  0  0  0
    1.0008   -2.3113    2.2642 C   0  0  0  0  0
    0.4401   -2.7846    3.4513 C   0  0  0  0  0
    1.3521   -2.4532   -0.2399 C   0  0  0  0  0
    2.8104   -2.4580   -0.2083 N   0  0  0  0  0
    3.6249   -3.5507   -0.0992 C   0  0  0  0  0
    4.9215   -3.0783   -0.1360 C   0  0  0  0  0
    4.7729   -1.6844   -0.2959 C   0  0  0  0  0
    3.4934   -1.3003   -0.3441 N   0  0  0  0  0
    6.1205   -3.8856   -0.0271 C   0  0  0  0  0
    7.2886   -3.2026    0.0210 N   0  0  0  0  0
    8.3351   -4.0366    0.1274 C   0  0  0  0  0
    8.3026   -5.4184    0.1964 C   0  0  0  0  0
    7.0370   -6.0214    0.1392 C   0  0  0  0  0
    5.9480   -5.2280    0.0405 N   0  0  0  0  0
    6.8461   -7.3957    0.2079 N   0  0  0  0  0
    9.5743   -5.9311    0.3340 N   0  0  0  0  0
   10.3639   -4.8764    0.3360 C   0  0  0  0  0
    9.6605   -3.7066    0.2207 N   0  0  0  0  0
   10.1940   -2.3613    0.1703 C   0  0  0  0  0
    9.5775   -1.3623    1.1725 C   0  0  0  0  0
   10.7435   -0.4079    1.3621 C   0  0  0  0  0
   11.9078   -1.4032    1.4313 C   0  0  0  0  0
   11.6289   -2.3943    0.4144 O   0  0  0  0  0
   13.2952   -0.8116    1.2044 C   0  0  0  0  0
   13.3589   -0.1415   -0.0552 O   0  0  0  0  0
   10.7963    0.4602    0.2278 O   0  0  0  0  0
    9.2573   -1.9503    2.4404 O   0  0  0  0  0
   -0.8195   -4.2759    4.3597 H   0  0  0  0  0
   -1.2938   -5.4341    2.2194 H   0  0  0  0  0
   -0.3073   -4.6134    0.1146 H   0  0  0  0  0
    1.6421   -1.4311    2.2935 H   0  0  0  0  0
    0.6469   -2.2755    4.3892 H   0  0  0  0  0
    1.0110   -1.4292   -0.4308 H   0  0  0  0  0
    1.0601   -3.0703   -1.0973 H   0  0  0  0  0
    3.2260   -4.5505    0.0107 H   0  0  0  0  0
    5.5479   -0.9333   -0.3808 H   0  0  0  0  0
    5.9201   -7.6373    0.5351 H   0  0  0  0  0
    7.6321   -7.8903    0.6162 H   0  0  0  0  0
   11.4438   -4.9036    0.4182 H   0  0  0  0  0
   10.0674   -2.0064   -0.8598 H   0  0  0  0  0
    8.6825   -0.8746    0.7721 H   0  0  0  0  0
   10.6766    0.1983    2.2704 H   0  0  0  0  0
   11.9024   -1.9286    2.3946 H   0  0  0  0  0
   14.0593   -1.5957    1.2011 H   0  0  0  0  0
   13.5387   -0.0858    1.9859 H   0  0  0  0  0
   13.2393   -0.8380   -0.7314 H   0  0  0  0  0
   11.7328    0.7249    0.0963 H   0  0  0  0  0
    8.3833   -2.3752    2.3398 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98278

>  <PubChem CID>
9845174

>  <Formula>
C20H21N7O4

>  <Molecular Weight>
423.433000

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

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C=C(C=N2)C3=NC4=C(C(=N3)N)N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C=C(C=N2)C3=NC4=C(C(=N3)N)N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13-,15-,16-,20-/m1/s1

>  <InChI Key>
AMAIHVYPJNVOIU-KHTYJDQRSA-N

