
 CHEMBL609650

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.1033    3.2770   -0.5291 C   0  0  0  0  0
    3.9476    1.8925   -0.6595 C   0  0  0  0  0
    2.7020    1.2777   -0.4795 C   0  0  0  0  0
    1.6117    2.0972   -0.1546 C   0  0  0  0  0
    1.7722    3.4747   -0.0131 C   0  0  0  0  0
    3.0118    4.0742   -0.1991 C   0  0  0  0  0
    0.6750    4.2112    0.3278 O   0  0  0  0  0
    2.5180   -0.1124   -0.5237 N   0  0  0  0  0
    3.4248   -1.1719   -0.3823 C   0  0  0  0  0
    4.7401   -0.9689   -0.0835 N   0  0  0  0  0
    5.5559   -2.0281    0.0789 C   0  0  0  0  0
    5.2468   -3.3336   -0.0156 N   0  0  0  0  0
    3.9493   -3.4949   -0.3152 C   0  0  0  0  0
    2.9950   -2.5094   -0.5001 C   0  0  0  0  0
    1.7627   -3.0742   -0.7678 N   0  0  0  0  0
    1.9783   -4.3761   -0.7627 C   0  0  0  0  0
    3.2860   -4.6776   -0.4963 N   0  0  0  0  0
    3.9202   -5.9777   -0.4803 C   0  0  0  0  0
    4.6791   -6.3302    0.8132 C   0  0  0  0  0
    4.6860   -7.8442    0.7022 C   0  0  0  0  0
    3.2463   -8.0952    0.2283 C   0  0  0  0  0
    2.9361   -7.0252   -0.7004 O   0  0  0  0  0
    3.0080   -9.4421   -0.4465 C   0  0  0  0  0
    3.8493   -9.5809   -1.5930 O   0  0  0  0  0
    5.6867   -8.2125   -0.2512 O   0  0  0  0  0
    3.9744   -5.9556    2.0041 O   0  0  0  0  0
    5.0825    3.7236   -0.6799 H   0  0  0  0  0
    4.8207    1.3017   -0.9212 H   0  0  0  0  0
    0.6298    1.6651    0.0165 H   0  0  0  0  0
    3.1472    5.1445   -0.0893 H   0  0  0  0  0
    0.9491    5.1362    0.4409 H   0  0  0  0  0
    1.5626   -0.4345   -0.6396 H   0  0  0  0  0
    6.5895   -1.7959    0.3197 H   0  0  0  0  0
    1.2304   -5.1365   -0.9521 H   0  0  0  0  0
    4.5946   -6.0072   -1.3453 H   0  0  0  0  0
    5.6836   -5.8965    0.8424 H   0  0  0  0  0
    4.8933   -8.3574    1.6459 H   0  0  0  0  0
    2.5509   -7.9922    1.0704 H   0  0  0  0  0
    1.9709   -9.5346   -0.7836 H   0  0  0  0  0
    3.2319  -10.2648    0.2388 H   0  0  0  0  0
    3.5420   -8.9041   -2.2289 H   0  0  0  0  0
    5.3706   -9.0045   -0.7379 H   0  0  0  0  0
    4.1303   -5.0010    2.1368 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609650

>  <PubChem CID>
46877050

>  <Formula>
C16H17N5O5

>  <Molecular Weight>
359.342000

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

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
C1=CC(=CC(=C1)O)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C16H17N5O5/c22-5-10-12(24)13(25)16(26-10)21-7-19-11-14(17-6-18-15(11)21)20-8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,22-25H,5H2,(H,17,18,20)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
DSKWJMPYHQTWFI-AARXTDBFSA-N

