
 CHEMBL494086

 41 44  0  0  0  0  0  0  0  0999 V2000
   -0.3144   -0.2757    2.1797 C   0  0  0  0  0
   -0.3203   -1.6670    1.5515 C   0  0  0  0  0
    0.8108   -1.6845    0.5191 C   0  0  0  0  0
    0.5976   -0.4287   -0.3626 C   0  0  0  0  0
    0.0676    0.8761    0.8266 S   0  0  0  0  0
    1.6992   -0.0261   -1.2250 N   0  0  0  0  0
    1.8748    1.2198   -1.7820 C   0  0  0  0  0
    2.9218    1.2720   -2.5779 N   0  0  0  0  0
    3.4320   -0.0064   -2.5695 C   0  0  0  0  0
    2.6752   -0.8337   -1.7552 C   0  0  0  0  0
    2.8783   -2.1432   -1.5273 N   0  0  0  0  0
    3.9367   -2.5979   -2.2287 C   0  0  0  0  0
    4.7572   -1.9087   -3.0473 N   0  0  0  0  0
    4.5354   -0.5809   -3.2320 C   0  0  0  0  0
    5.3842    0.1890   -4.0258 N   0  0  0  0  0
    6.0221   -0.4605   -5.1526 C   0  0  0  0  0
    5.1710   -0.3280   -6.3937 C   0  0  0  0  0
    4.1808   -1.2801   -6.6811 C   0  0  0  0  0
    3.3853   -1.1418   -7.8183 C   0  0  0  0  0
    3.5604   -0.0596   -8.6781 C   0  0  0  0  0
    4.5353    0.8972   -8.3960 C   0  0  0  0  0
    5.3328    0.7664   -7.2572 C   0  0  0  0  0
    2.1757   -2.3169   -8.1615 Cl  0  0  0  0  0
    2.0625   -1.6967    1.2182 O   0  0  0  0  0
   -1.5686   -1.9417    0.9110 O   0  0  0  0  0
   -1.2792   -0.0151    2.6232 H   0  0  0  0  0
    0.4691   -0.1843    2.9376 H   0  0  0  0  0
   -0.1645   -2.4279    2.3246 H   0  0  0  0  0
    0.7462   -2.5958   -0.0870 H   0  0  0  0  0
   -0.2512   -0.5991   -1.0370 H   0  0  0  0  0
    1.2147    2.0538   -1.5749 H   0  0  0  0  0
    4.1626   -3.6551   -2.1182 H   0  0  0  0  0
    4.9540    1.0892   -4.2298 H   0  0  0  0  0
    6.2758   -1.5118   -4.9685 H   0  0  0  0  0
    6.9839    0.0360   -5.3316 H   0  0  0  0  0
    4.0306   -2.1237   -6.0120 H   0  0  0  0  0
    2.9411    0.0467   -9.5644 H   0  0  0  0  0
    4.6719    1.7470   -9.0608 H   0  0  0  0  0
    6.0839    1.5255   -7.0452 H   0  0  0  0  0
    2.7409   -1.9315    0.5520 H   0  0  0  0  0
   -2.2555   -1.9569    1.6020 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 30  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  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
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494086

>  <PubChem CID>
25003338

>  <Formula>
C16H16ClN5O2S

>  <Molecular Weight>
377.847000

>  <IUPAC Name>
(2R,3R,4S)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(C(S1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)Cl)O)O

>  <Isomeric SMILES>
C1[C@H]([C@H]([C@@H](S1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C16H16ClN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1

>  <InChI Key>
CKXSTCOOOXXOLA-AXAPSJFSSA-N

