
 CHEMBL2112076

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.6576    0.3237    1.3048 C   0  0  0  0  0
    0.7919   -0.6647    1.3913 N   0  0  0  0  0
   -0.2285   -0.3138    0.5371 C   0  0  0  0  0
    0.0264    0.9128   -0.0571 C   0  0  0  0  0
    1.2373    1.3090    0.4457 N   0  0  0  0  0
    2.0064    2.4735    0.0585 C   0  0  0  0  0
    1.2329    3.7537   -0.3254 C   0  0  0  0  0
    2.2767    4.8081   -0.0015 C   0  0  0  0  0
    2.8134    4.2621    1.3270 C   0  0  0  0  0
    2.9101    2.8290    1.1450 O   0  0  0  0  0
    4.1641    4.8163    1.7686 C   0  0  0  0  0
    5.1559    4.5835    0.7680 O   0  0  0  0  0
    3.2449    4.8144   -1.0533 O   0  0  0  0  0
    0.0776    3.9956    0.4875 O   0  0  0  0  0
   -0.7626    1.5677   -0.9261 N   0  0  0  0  0
   -1.8814    0.8527   -1.1769 C   0  0  0  0  0
   -2.2665   -0.3356   -0.6760 N   0  0  0  0  0
   -1.4323   -0.9522    0.1876 C   0  0  0  0  0
   -1.8108   -2.1845    0.7021 N   0  0  0  0  0
   -2.9856    1.5920   -2.2551 Cl  0  0  0  0  0
    2.6022    0.3778    1.8331 H   0  0  0  0  0
    2.6447    2.1551   -0.7753 H   0  0  0  0  0
    0.9344    3.7534   -1.3792 H   0  0  0  0  0
    1.8684    5.8166    0.1119 H   0  0  0  0  0
    2.0845    4.4305    2.1299 H   0  0  0  0  0
    4.5031    4.3326    2.6902 H   0  0  0  0  0
    4.1022    5.8951    1.9390 H   0  0  0  0  0
    5.2632    3.6126    0.7233 H   0  0  0  0  0
    4.1044    5.0921   -0.6678 H   0  0  0  0  0
   -0.6376    3.4440    0.1098 H   0  0  0  0  0
   -2.8093   -2.3404    0.6572 H   0  0  0  0  0
   -1.3322   -2.4350    1.5608 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112076

>  <PubChem CID>
9879442

>  <Formula>
C10H12ClN5O4

>  <Molecular Weight>
301.687000

>  <IUPAC Name>
(2R,3S,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl

>  <Isomeric SMILES>
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)Cl

>  <InChI Std. ID>
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <InChI Key>
BIXYYZIIJIXVFW-FJFJXFQQSA-N

