
 CHEMBL610700

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9822   -1.1883   -3.4019 C   0  0  0  0  0
    4.2489   -0.6895   -1.9918 C   0  0  0  0  0
    4.6131    0.7951   -1.9799 C   0  0  0  0  0
    4.7320    1.3092   -0.5459 C   0  0  0  0  0
    5.0657    2.7270   -0.4690 N   0  0  0  0  0
    6.3360    3.1568   -0.1735 C   0  0  0  0  0
    6.6525    4.4829   -0.1235 C   0  0  0  0  0
    5.6739    5.5176   -0.2692 C   0  0  0  0  0
    5.9767    6.7040   -0.2122 O   0  0  0  0  0
    4.3823    5.0167   -0.4390 N   0  0  0  0  0
    4.0778    3.6789   -0.7300 C   0  0  0  0  0
    2.9882    3.3435   -1.2045 O   0  0  0  0  0
    3.3290    5.8895   -0.2355 C   0  0  0  0  0
    3.1736    6.9379   -0.8616 O   0  0  0  0  0
    2.2301    5.4200    0.6774 C   0  0  0  0  0
    0.9272    5.8791    0.4494 C   0  0  0  0  0
   -0.1338    5.3847    1.2109 C   0  0  0  0  0
    0.1001    4.4345    2.2042 C   0  0  0  0  0
    1.3985    3.9983    2.4613 C   0  0  0  0  0
    2.4658    4.5029    1.7153 C   0  0  0  0  0
    8.0121    4.5147    0.0825 N   0  0  0  0  0
    8.4072    3.2055    0.2241 C   0  0  0  0  0
    7.4062    2.3640    0.0752 N   0  0  0  0  0
    8.8965    5.6553   -0.0311 C   0  0  0  0  0
    9.8430    5.9734    1.1416 C   0  0  0  0  0
   10.8884    6.8122    0.4087 C   0  0  0  0  0
   11.0265    6.0418   -0.9192 C   0  0  0  0  0
    9.7359    5.4522   -1.1964 O   0  0  0  0  0
   11.4737    6.8556   -2.1301 C   0  0  0  0  0
   10.5753    7.9408   -2.3563 O   0  0  0  0  0
   10.3774    8.1372    0.2764 O   0  0  0  0  0
   10.4495    4.8282    1.7520 O   0  0  0  0  0
    3.7461   -2.2571   -3.3867 H   0  0  0  0  0
    4.8556   -1.0397   -4.0442 H   0  0  0  0  0
    3.1324   -0.6611   -3.8480 H   0  0  0  0  0
    5.0633   -1.2729   -1.5469 H   0  0  0  0  0
    3.3555   -0.8615   -1.3798 H   0  0  0  0  0
    3.8471    1.3605   -2.5222 H   0  0  0  0  0
    5.5572    0.9552   -2.5136 H   0  0  0  0  0
    5.4759    0.7271    0.0104 H   0  0  0  0  0
    3.7745    1.1701   -0.0266 H   0  0  0  0  0
    0.7296    6.5999   -0.3420 H   0  0  0  0  0
   -1.1465    5.7287    1.0149 H   0  0  0  0  0
   -0.7313    4.0320    2.7768 H   0  0  0  0  0
    1.5777    3.2557    3.2363 H   0  0  0  0  0
    3.4651    4.1451    1.9444 H   0  0  0  0  0
    9.4328    2.9171    0.4086 H   0  0  0  0  0
    8.2987    6.5417   -0.2544 H   0  0  0  0  0
    9.3165    6.5247    1.9273 H   0  0  0  0  0
   11.8492    6.8659    0.9295 H   0  0  0  0  0
   11.7193    5.2018   -0.7879 H   0  0  0  0  0
   11.4873    6.2394   -3.0352 H   0  0  0  0  0
   12.4731    7.2697   -1.9700 H   0  0  0  0  0
    9.7445    7.5449   -2.6889 H   0  0  0  0  0
   10.5194    8.4523   -0.6431 H   0  0  0  0  0
   11.0840    4.4162    1.1428 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 23  1  0  0  0
  6  7  2  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610700

>  <PubChem CID>
46876188

>  <Formula>
C21H24N4O7

>  <Molecular Weight>
444.444000

>  <IUPAC Name>
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)C(=O)C3=CC=CC=C3)N(C=N2)C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)C(=O)C3=CC=CC=C3)N(C=N2)C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C21H24N4O7/c1-2-3-9-23-17-14(24(11-22-17)20-16(28)15(27)13(10-26)32-20)19(30)25(21(23)31)18(29)12-7-5-4-6-8-12/h4-8,11,13,15-16,20,26-28H,2-3,9-10H2,1H3/t13-,15-,16-,20?/m1/s1

>  <InChI Key>
CHXCLYZHVOMNFT-XZHXJBAPSA-N

