
 CHEMBL610427

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.2159   -0.2054   -2.0899 C   0  0  0  0  0
    0.7946   -1.4702   -2.2317 C   0  0  0  0  0
    0.2349   -2.5555   -1.5732 C   0  0  0  0  0
   -0.8885   -2.3984   -0.7758 C   0  0  0  0  0
   -1.4672   -1.1327   -0.6440 C   0  0  0  0  0
   -0.9257   -0.0148   -1.2930 C   0  0  0  0  0
   -1.5160    1.2558   -1.2546 N   0  0  0  0  0
   -2.8141    1.6675   -0.9222 C   0  0  0  0  0
   -3.8135    0.7829   -0.6450 N   0  0  0  0  0
   -5.0467    1.2435   -0.3575 C   0  0  0  0  0
   -5.4574    2.5230   -0.2824 N   0  0  0  0  0
   -4.4534    3.3619   -0.5791 C   0  0  0  0  0
   -3.1470    3.0366   -0.8995 C   0  0  0  0  0
   -2.4045    4.1773   -1.1328 N   0  0  0  0  0
   -3.2481    5.1728   -0.9414 C   0  0  0  0  0
   -4.4964    4.7294   -0.5983 N   0  0  0  0  0
   -5.6692    5.5168   -0.2793 C   0  0  0  0  0
   -6.2341    5.2842    1.1383 C   0  0  0  0  0
   -6.8581    6.6392    1.4163 C   0  0  0  0  0
   -5.7901    7.5667    0.8223 C   0  0  0  0  0
   -5.3639    6.9327   -0.4069 O   0  0  0  0  0
   -6.2433    8.9946    0.5347 C   0  0  0  0  0
   -7.3957    9.0030   -0.3083 O   0  0  0  0  0
   -8.1141    6.6974    0.7376 O   0  0  0  0  0
   -5.2211    5.0395    2.1237 O   0  0  0  0  0
    0.7819   -3.7698   -1.7141 F   0  0  0  0  0
    0.6524    0.6321   -2.6289 H   0  0  0  0  0
    1.6679   -1.6135   -2.8591 H   0  0  0  0  0
   -1.3152   -3.2557   -0.2661 H   0  0  0  0  0
   -2.3442   -1.0342   -0.0112 H   0  0  0  0  0
   -0.9245    2.0370   -1.5195 H   0  0  0  0  0
   -5.7995    0.4862   -0.1586 H   0  0  0  0  0
   -3.0083    6.2251   -1.0328 H   0  0  0  0  0
   -6.4248    5.2968   -1.0436 H   0  0  0  0  0
   -6.9569    4.4621    1.1639 H   0  0  0  0  0
   -7.0200    6.8411    2.4794 H   0  0  0  0  0
   -4.9101    7.6015    1.4770 H   0  0  0  0  0
   -5.4563    9.5595    0.0249 H   0  0  0  0  0
   -6.5024    9.5105    1.4639 H   0  0  0  0  0
   -7.1064    8.6150   -1.1581 H   0  0  0  0  0
   -8.3054    7.6413    0.5463 H   0  0  0  0  0
   -4.9843    4.0943    2.0558 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 26  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 25  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 37  1  0  0  0
 22 23  1  0  0  0
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 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610427

>  <PubChem CID>
46876334

>  <Formula>
C16H16FN5O4

>  <Molecular Weight>
361.333000

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

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)F

>  <InChI Std. ID>
InChI=1S/C16H16FN5O4/c17-8-1-3-9(4-2-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
LFUHYAZTIWDXOX-AARXTDBFSA-N

