
 MRS5151

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.1062    3.3992   -4.1283 C   0  0  0  0  0
    4.2184    3.3353   -3.2175 N   0  0  0  0  0
    4.9591    2.1894   -3.0778 C   0  0  0  0  0
    4.7794    1.1446   -3.6792 O   0  0  0  0  0
    6.1136    2.3351   -2.1521 C   0  0  0  0  0
    5.8374    2.6669   -0.6946 C   0  0  0  0  0
    6.3525    1.3010   -1.0607 C   0  0  0  0  0
    7.8146    0.8832   -1.0889 C   0  0  0  0  0
    8.3373    1.4039   -2.4516 C   0  0  0  0  0
    7.4532    2.6208   -2.7990 C   0  0  0  0  0
    8.0315    3.8138   -2.2652 O   0  0  0  0  0
    9.7229    1.7203   -2.4796 O   0  0  0  0  0
    8.5639    1.2601    0.0988 N   0  0  0  0  0
    8.9065    2.5186    0.5197 C   0  0  0  0  0
    9.5195    2.5165    1.6823 N   0  0  0  0  0
    9.6356    1.1843    2.0053 C   0  0  0  0  0
    9.0796    0.3822    1.0221 C   0  0  0  0  0
    9.0490   -0.9612    1.0008 N   0  0  0  0  0
    9.6591   -1.4712    2.0908 C   0  0  0  0  0
   10.2177   -0.8127    3.1316 N   0  0  0  0  0
   10.2033    0.5454    3.1224 C   0  0  0  0  0
   10.7070    1.2889    4.1814 N   0  0  0  0  0
   11.6226    0.6423    5.0874 C   0  0  0  0  0
   12.0161    1.5853    6.2103 C   0  0  0  0  0
   11.0896    2.0499    7.1718 C   0  0  0  0  0
   11.5358    2.8714    8.2235 C   0  0  0  0  0
   12.8792    3.2442    8.3151 C   0  0  0  0  0
   13.7897    2.8102    7.3565 C   0  0  0  0  0
   13.3627    1.9871    6.3145 C   0  0  0  0  0
   10.4650    3.4633    9.4514 Cl  0  0  0  0  0
    9.6927    1.7312    7.0573 C   0  0  0  0  0
    8.5106    1.5549    6.9342 C   0  0  0  0  0
    7.0594    1.4234    6.7565 C   0  0  0  0  0
    6.4704    2.7096    6.1767 C   0  0  0  0  0
    4.9578    2.6162    6.0305 C   0  0  0  0  0
    4.4055    3.8930    5.4667 C   0  0  0  0  0
    4.0701    4.8789    6.1022 O   0  0  0  0  0
    4.3337    3.8860    4.1225 O   0  0  0  0  0
    2.6927    4.4102   -4.1043 H   0  0  0  0  0
    2.3475    2.6745   -3.8230 H   0  0  0  0  0
    3.4522    3.1618   -5.1381 H   0  0  0  0  0
    4.4293    4.1392   -2.6420 H   0  0  0  0  0
    4.8051    2.7190   -0.3565 H   0  0  0  0  0
    6.4647    3.3855   -0.1881 H   0  0  0  0  0
    5.6764    0.4560   -0.9890 H   0  0  0  0  0
    7.8500   -0.2132   -1.1342 H   0  0  0  0  0
    8.1516    0.6231   -3.2009 H   0  0  0  0  0
    7.3907    2.7421   -3.8860 H   0  0  0  0  0
    7.5048    4.5594   -2.6043 H   0  0  0  0  0
    9.7911    2.6709   -2.2568 H   0  0  0  0  0
    8.6841    3.4144   -0.0392 H   0  0  0  0  0
    9.7072   -2.5555    2.1418 H   0  0  0  0  0
   10.8889    2.2550    3.9279 H   0  0  0  0  0
   12.5194    0.3279    4.5378 H   0  0  0  0  0
   11.1885   -0.2616    5.5332 H   0  0  0  0  0
   13.2181    3.8788    9.1301 H   0  0  0  0  0
   14.8331    3.1090    7.4237 H   0  0  0  0  0
   14.0934    1.6541    5.5788 H   0  0  0  0  0
    6.5914    1.2024    7.7227 H   0  0  0  0  0
    6.8419    0.5808    6.0903 H   0  0  0  0  0
    6.9253    2.9220    5.1999 H   0  0  0  0  0
    6.7246    3.5624    6.8206 H   0  0  0  0  0
    4.4768    2.4400    6.9996 H   0  0  0  0  0
    4.6697    1.7817    5.3810 H   0  0  0  0  0
    3.9967    4.7804    3.9072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 31 32  3  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
MRS5151

>  <PubChem CID>
91827346

>  <Formula>
C26H27ClN6O5

>  <Molecular Weight>
538.989000

>  <IUPAC Name>
6-[2-chloro-6-[[[9-[(1S,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]purin-6-yl]amino]methyl]phenyl]hex-5-ynoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=CN=C4NCC5=C(C(=CC=C5)Cl)C#CCCCC(=O)O

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4NCC5=C(C(=CC=C5)Cl)C#CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H27ClN6O5/c1-28-25(38)26-10-16(26)20(21(36)22(26)37)33-13-32-19-23(30-12-31-24(19)33)29-11-14-6-5-8-17(27)15(14)7-3-2-4-9-18(34)35/h5-6,8,12-13,16,20-22,36-37H,2,4,9-11H2,1H3,(H,28,38)(H,34,35)(H,29,30,31)/t16-,20-,21+,22+,26+/m1/s1

>  <InChI Key>
CYQQUPOETXXUCK-CSTWGOEFSA-N

