
 CHEMBL608595

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.8678    0.8251   -1.1774 C   0  0  0  0  0
   -0.7656    1.5625   -0.9182 N   0  0  0  0  0
   -0.0460    1.0151    0.0780 C   0  0  0  0  0
   -0.3464   -0.1370    0.7886 C   0  0  0  0  0
   -1.5255   -0.8121    0.4303 C   0  0  0  0  0
   -2.2873   -0.2997   -0.5622 N   0  0  0  0  0
   -1.9628   -1.9694    1.0626 N   0  0  0  0  0
    0.6079   -0.3814    1.7517 N   0  0  0  0  0
    1.4757    0.5997    1.6201 C   0  0  0  0  0
    1.1145    1.4847    0.6335 N   0  0  0  0  0
    1.8818    2.6429    0.2208 C   0  0  0  0  0
    1.1128    3.8283   -0.4005 C   0  0  0  0  0
    2.0520    4.9744   -0.0787 C   0  0  0  0  0
    2.4679    4.5980    1.3432 C   0  0  0  0  0
    2.5994    3.1659    1.3754 O   0  0  0  0  0
    3.7354    5.3187    1.7825 C   0  0  0  0  0
    4.1503    6.3550    1.2604 O   0  0  0  0  0
    4.3555    4.7366    2.8640 N   0  0  0  0  0
    5.5973    5.3104    3.2315 O   0  0  0  0  0
    3.1470    4.9372   -0.9998 O   0  0  0  0  0
   -0.1406    4.1025    0.2357 O   0  0  0  0  0
   -2.5054    1.1875   -1.9794 H   0  0  0  0  0
   -2.9598   -2.1022    0.9645 H   0  0  0  0  0
   -1.5608   -2.0972    1.9852 H   0  0  0  0  0
    2.3762    0.7217    2.2091 H   0  0  0  0  0
    2.6449    2.2751   -0.4773 H   0  0  0  0  0
    0.9491    3.6948   -1.4754 H   0  0  0  0  0
    1.5779    5.9598   -0.1272 H   0  0  0  0  0
    1.6764    4.8628    2.0557 H   0  0  0  0  0
    4.2534    3.7372    3.0225 H   0  0  0  0  0
    5.6597    6.0916    2.6379 H   0  0  0  0  0
    3.7172    5.7054   -0.7871 H   0  0  0  0  0
   -0.7704    3.4384   -0.1175 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 29  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608595

>  <PubChem CID>
46875399

>  <Formula>
C10H12N6O5

>  <Molecular Weight>
296.243000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N,3,4-trihydroxyoxolane-2-carboxamide

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NO)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)C(=O)NO)O)O

>  <InChI Std. ID>
InChI=1S/C10H12N6O5/c11-7-3-8(13-1-12-7)16(2-14-3)10-5(18)4(17)6(21-10)9(19)15-20/h1-2,4-6,10,17-18,20H,(H,15,19)(H2,11,12,13)/t4-,5+,6-,10?/m0/s1

>  <InChI Key>
JKMMPUVFRIXQOW-TXDDJGQJSA-N

