
 CHEMBL607777

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7318    2.8762   -1.0171 C   0  0  0  0  0
    0.9509    1.5008   -1.1568 C   0  0  0  0  0
    1.8914    0.8250   -0.3603 C   0  0  0  0  0
    2.6183    1.5737    0.5696 C   0  0  0  0  0
    2.3892    2.9394    0.7132 C   0  0  0  0  0
    1.4544    3.5986   -0.0731 C   0  0  0  0  0
    3.0840    3.6316    1.6265 F   0  0  0  0  0
    2.1170   -0.5389   -0.5919 N   0  0  0  0  0
    3.2118   -1.3618   -0.2941 C   0  0  0  0  0
    4.3950   -0.8654    0.1655 N   0  0  0  0  0
    5.4249   -1.7079    0.3832 C   0  0  0  0  0
    5.4568   -3.0445    0.2153 N   0  0  0  0  0
    4.2790   -3.4929   -0.2455 C   0  0  0  0  0
    3.1411   -2.7514   -0.5142 C   0  0  0  0  0
    2.1230   -3.5664   -0.9667 N   0  0  0  0  0
    2.6396   -4.7796   -0.9679 C   0  0  0  0  0
    3.9434   -4.7836   -0.5498 N   0  0  0  0  0
    4.8491   -5.9104   -0.4799 C   0  0  0  0  0
    5.4568   -6.1848    0.9103 C   0  0  0  0  0
    5.7228   -7.6761    0.7997 C   0  0  0  0  0
    4.4443   -8.1360    0.0866 C   0  0  0  0  0
    4.1639   -7.1205   -0.9061 O   0  0  0  0  0
    4.5205   -9.5012   -0.5894 C   0  0  0  0  0
    5.5886   -9.5350   -1.5369 O   0  0  0  0  0
    6.9116   -7.8595    0.0273 O   0  0  0  0  0
    4.5378   -5.9601    1.9871 O   0  0  0  0  0
    0.0061    3.3794   -1.6505 H   0  0  0  0  0
    0.3892    0.9584   -1.9142 H   0  0  0  0  0
    3.3570    1.1094    1.2130 H   0  0  0  0  0
    1.3019    4.6656    0.0520 H   0  0  0  0  0
    1.3587   -1.0535   -1.0285 H   0  0  0  0  0
    6.3431   -1.2471    0.7372 H   0  0  0  0  0
    2.1196   -5.6815   -1.2674 H   0  0  0  0  0
    5.6388   -5.7316   -1.2201 H   0  0  0  0  0
    6.3629   -5.5970    1.0894 H   0  0  0  0  0
    5.8471   -8.1768    1.7645 H   0  0  0  0  0
    3.5989   -8.1345    0.7862 H   0  0  0  0  0
    3.5937   -9.7232   -1.1280 H   0  0  0  0  0
    4.6975  -10.2894    0.1481 H   0  0  0  0  0
    5.3462   -8.8908   -2.2318 H   0  0  0  0  0
    6.8331   -8.7144   -0.4494 H   0  0  0  0  0
    4.5489   -5.0010    2.1717 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  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  8  9  1  0  0  0
  8 31  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
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 37  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL607777

>  <PubChem CID>
46876290

>  <Formula>
C16H16FN5O4

>  <Molecular Weight>
361.333000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-(3-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(=C1)F)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)F)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C16H16FN5O4/c17-8-2-1-3-9(4-8)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>
CGBXXQWVMLPKMU-AARXTDBFSA-N

