
 CHEMBL610601

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0445   -1.3458    1.9786 C   0  0  0  0  0
    3.7036   -0.0563    2.7042 C   0  0  0  0  0
    4.3998    1.0710    2.1200 N   0  0  0  0  0
    3.7474    2.1536    1.5643 C   0  0  0  0  0
    2.5283    2.2655    1.4893 O   0  0  0  0  0
    4.7057    3.1899    0.9785 C   0  0  0  0  0
    4.0155    4.3857    0.3257 C   0  0  0  0  0
    5.1906    5.3478    0.2279 C   0  0  0  0  0
    5.8501    5.1204    1.5986 C   0  0  0  0  0
    5.6045    3.7358    1.9523 O   0  0  0  0  0
    7.2699    5.4225    1.6527 N   0  0  0  0  0
    7.8113    6.6810    1.5524 C   0  0  0  0  0
    9.1142    6.6793    1.7520 N   0  0  0  0  0
    9.4337    5.3610    1.9853 C   0  0  0  0  0
    8.3060    4.5579    1.8809 C   0  0  0  0  0
    8.2534    3.2226    2.0129 N   0  0  0  0  0
    9.4504    2.7236    2.3419 C   0  0  0  0  0
   10.6153    3.3728    2.5168 N   0  0  0  0  0
   10.6295    4.7124    2.3262 C   0  0  0  0  0
   11.8125    5.4354    2.4934 N   0  0  0  0  0
   13.0137    5.0060    2.9980 C   0  0  0  0  0
   13.9371    5.8141    3.0621 O   0  0  0  0  0
   13.0533    3.7068    3.4320 N   0  0  0  0  0
   14.0642    3.0283    4.1299 C   0  0  0  0  0
   15.2827    3.6004    4.4943 C   0  0  0  0  0
   16.2253    2.8656    5.2284 C   0  0  0  0  0
   15.9563    1.5513    5.6080 C   0  0  0  0  0
   14.7477    0.9693    5.2273 C   0  0  0  0  0
   13.8061    1.7022    4.4987 C   0  0  0  0  0
   16.7889    0.7380    6.3259 O   0  0  0  0  0
   17.8503    1.3813    7.0218 C   0  0  0  0  0
    9.5443    1.3141    2.4771 C   0  0  0  0  0
    9.7812    0.1489    2.5293 C   0  0  0  0  0
   10.0687   -1.2647    2.5926 C   0  0  0  0  0
   11.4550   -1.5977    2.0205 C   0  0  0  0  0
   11.5994   -1.2895    0.5461 C   0  0  0  0  0
   11.2237   -2.2301   -0.4221 C   0  0  0  0  0
   11.3440   -1.9324   -1.7815 C   0  0  0  0  0
   11.8316   -0.6907   -2.1860 C   0  0  0  0  0
   12.2042    0.2536   -1.2323 C   0  0  0  0  0
   12.0926   -0.0448    0.1263 C   0  0  0  0  0
    6.0205    4.9965   -0.8874 O   0  0  0  0  0
    3.0233    4.9778    1.1706 O   0  0  0  0  0
    3.5324   -2.1938    2.4441 H   0  0  0  0  0
    5.1220   -1.5402    2.0053 H   0  0  0  0  0
    3.7409   -1.2973    0.9273 H   0  0  0  0  0
    4.0167   -0.1214    3.7509 H   0  0  0  0  0
    2.6220    0.1089    2.6813 H   0  0  0  0  0
    5.4013    1.1527    2.2705 H   0  0  0  0  0
    5.3180    2.6651    0.2329 H   0  0  0  0  0
    3.5640    4.1333   -0.6380 H   0  0  0  0  0
    4.8860    6.3916    0.1034 H   0  0  0  0  0
    5.3672    5.7277    2.3741 H   0  0  0  0  0
    7.2123    7.5600    1.3451 H   0  0  0  0  0
   11.7790    6.4233    2.2714 H   0  0  0  0  0
   12.2070    3.1802    3.2358 H   0  0  0  0  0
   15.5304    4.6220    4.2237 H   0  0  0  0  0
   17.1614    3.3532    5.4792 H   0  0  0  0  0
   14.5312   -0.0571    5.5121 H   0  0  0  0  0
   12.8653    1.2259    4.2355 H   0  0  0  0  0
   18.3564    0.6260    7.6310 H   0  0  0  0  0
   17.4682    2.1540    7.6978 H   0  0  0  0  0
   18.5877    1.7940    6.3262 H   0  0  0  0  0
    9.2990   -1.8279    2.0515 H   0  0  0  0  0
   10.0313   -1.6025    3.6349 H   0  0  0  0  0
   11.6592   -2.6648    2.1775 H   0  0  0  0  0
   12.2340   -1.0618    2.5790 H   0  0  0  0  0
   10.8405   -3.2036   -0.1258 H   0  0  0  0  0
   11.0588   -2.6703   -2.5268 H   0  0  0  0  0
   11.9242   -0.4600   -3.2440 H   0  0  0  0  0
   12.5850    1.2227   -1.5446 H   0  0  0  0  0
   12.3903    0.7052    0.8566 H   0  0  0  0  0
    6.6245    4.2713   -0.6416 H   0  0  0  0  0
    2.3578    4.2783    1.3558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 53  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  3  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
 39 70  1  0  0  0
 40 41  2  0  0  0
 40 71  1  0  0  0
 41 72  1  0  0  0
 42 73  1  0  0  0
 43 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610601

>  <PubChem CID>
46877344

>  <Formula>
C30H31N7O6

>  <Molecular Weight>
585.621000

>  <IUPAC Name>
(2S,3S,4R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)carbamoylamino]-2-(4-phenylbut-1-ynyl)purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NC(=O)NC4=CC=C(C=C4)OC)C#CCCC5=CC=CC=C5)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=C(N=C3NC(=O)NC4=CC=C(C=C4)OC)C#CCCC5=CC=CC=C5)O)O

>  <InChI Std. ID>
InChI=1S/C30H31N7O6/c1-3-31-28(40)25-23(38)24(39)29(43-25)37-17-32-22-26(36-30(41)33-19-13-15-20(42-2)16-14-19)34-21(35-27(22)37)12-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,13-17,23-25,29,38-39H,3,7,11H2,1-2H3,(H,31,40)(H2,33,34,35,36,41)/t23-,24+,25-,29?/m0/s1

>  <InChI Key>
ACFGIYUOTWHCCK-JVPDDODCSA-N

