
 CHEMBL605866

 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.2188    1.3134   -1.0776 C   0  0  0  0  0
   -1.0239    1.9074   -0.8669 N   0  0  0  0  0
   -0.3035    1.2251    0.0421 C   0  0  0  0  0
   -0.6839    0.0740    0.7139 C   0  0  0  0  0
   -1.9551   -0.4442    0.4138 C   0  0  0  0  0
   -2.7208    0.2074   -0.4904 N   0  0  0  0  0
   -2.4750   -1.5816    1.0183 N   0  0  0  0  0
    0.3012   -0.3338    1.5871 N   0  0  0  0  0
    1.2660    0.5486    1.4367 C   0  0  0  0  0
    0.9421    1.5247    0.5256 N   0  0  0  0  0
    1.8179    2.5988    0.1062 C   0  0  0  0  0
    1.1715    3.8915   -0.4324 C   0  0  0  0  0
    2.2868    4.8863   -0.1738 C   0  0  0  0  0
    2.7569    4.4234    1.2063 C   0  0  0  0  0
    2.6497    2.9873    1.2337 O   0  0  0  0  0
    4.1706    4.8913    1.5380 C   0  0  0  0  0
    4.7543    5.7852    0.9327 O   0  0  0  0  0
    4.7394    4.2688    2.6137 N   0  0  0  0  0
    3.2834    4.7191   -1.1881 O   0  0  0  0  0
    0.0204    4.3127    0.3096 O   0  0  0  0  0
   -2.8652    1.7906   -1.8095 H   0  0  0  0  0
   -3.4860   -1.5957    0.9932 H   0  0  0  0  0
   -2.0244   -1.8075    1.8986 H   0  0  0  0  0
    2.2156    0.5344    1.9579 H   0  0  0  0  0
    2.4926    2.1696   -0.6457 H   0  0  0  0  0
    0.9051    3.8097   -1.4913 H   0  0  0  0  0
    1.9564    5.9299   -0.1694 H   0  0  0  0  0
    2.0875    4.8088    1.9859 H   0  0  0  0  0
    4.3652    3.3822    2.9314 H   0  0  0  0  0
    5.7047    4.4851    2.8246 H   0  0  0  0  0
    4.0163    5.3319   -0.9597 H   0  0  0  0  0
   -0.7168    3.7432    0.0047 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  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 22  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605866

>  <PubChem CID>
25244925

>  <Formula>
C10H12N6O4

>  <Molecular Weight>
280.244000

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

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)N)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)C(=O)N)O)O

>  <InChI Std. ID>
InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10?/m0/s1

>  <InChI Key>
BLMHAOGGJQDPLX-TXDDJGQJSA-N

