
 CHEMBL202722

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.6600    8.1424    5.0072 C   0  0  0  0  0
    1.5730    8.4920    3.8446 C   0  0  0  0  0
    2.5992    7.4897    3.6574 N   0  0  0  0  0
    2.3776    6.3340    2.9404 C   0  0  0  0  0
    1.3267    6.0847    2.3538 O   0  0  0  0  0
    3.5420    5.3464    3.0036 C   0  0  0  0  0
    3.3255    4.1195    2.1071 C   0  0  0  0  0
    4.7453    3.5870    2.0608 C   0  0  0  0  0
    5.5033    4.9157    1.8437 C   0  0  0  0  0
    4.8190    5.9145    2.6499 O   0  0  0  0  0
    6.9265    5.0068    2.0902 N   0  0  0  0  0
    7.6721    6.1341    1.8208 C   0  0  0  0  0
    8.9585    5.9523    2.0415 N   0  0  0  0  0
    9.0537    4.6457    2.4739 C   0  0  0  0  0
    7.8051    4.0404    2.4986 C   0  0  0  0  0
    7.5383    2.7701    2.8516 N   0  0  0  0  0
    8.6591    2.1141    3.2180 C   0  0  0  0  0
    9.9166    2.5777    3.2334 N   0  0  0  0  0
   10.1467    3.8537    2.8551 C   0  0  0  0  0
   11.4377    4.4006    2.8153 N   0  0  0  0  0
   12.5869    3.7188    3.1466 C   0  0  0  0  0
   12.6562    2.5668    3.5697 O   0  0  0  0  0
   13.8612    4.4777    2.9992 C   0  0  0  0  0
   14.0335    5.4902    2.0517 C   0  0  0  0  0
   15.2616    6.1608    1.9588 C   0  0  0  0  0
   16.3434    5.8451    2.8026 C   0  0  0  0  0
   16.1543    4.8084    3.7319 C   0  0  0  0  0
   14.9352    4.1282    3.8246 C   0  0  0  0  0
   17.6277    6.5763    2.7177 C   0  0  0  0  0
   18.8619    5.9169    2.8670 C   0  0  0  0  0
   20.0735    6.6141    2.8055 C   0  0  0  0  0
   20.0774    7.9876    2.5828 C   0  0  0  0  0
   18.8719    8.6638    2.4256 C   0  0  0  0  0
   17.6625    7.9657    2.4967 C   0  0  0  0  0
    4.9733    2.9564    3.3262 O   0  0  0  0  0
    2.9129    4.4567    0.7792 O   0  0  0  0  0
   -0.1048    8.9136    5.1382 H   0  0  0  0  0
    1.2289    8.0605    5.9396 H   0  0  0  0  0
    0.1556    7.1846    4.8417 H   0  0  0  0  0
    2.0764    9.4454    4.0321 H   0  0  0  0  0
    0.9878    8.5844    2.9239 H   0  0  0  0  0
    3.5090    7.6237    4.0855 H   0  0  0  0  0
    3.6239    5.0280    4.0512 H   0  0  0  0  0
    2.6030    3.4184    2.5369 H   0  0  0  0  0
    4.9272    2.8693    1.2552 H   0  0  0  0  0
    5.3740    5.2268    0.7974 H   0  0  0  0  0
    7.2183    7.0495    1.4610 H   0  0  0  0  0
    8.5307    1.0843    3.5430 H   0  0  0  0  0
   11.4736    5.3767    2.5473 H   0  0  0  0  0
   13.2448    5.7547    1.3534 H   0  0  0  0  0
   15.3710    6.9307    1.1967 H   0  0  0  0  0
   16.9538    4.5213    4.4113 H   0  0  0  0  0
   14.8261    3.3249    4.5509 H   0  0  0  0  0
   18.8961    4.8415    3.0255 H   0  0  0  0  0
   21.0118    6.0808    2.9299 H   0  0  0  0  0
   21.0178    8.5297    2.5334 H   0  0  0  0  0
   18.8686    9.7368    2.2531 H   0  0  0  0  0
   16.7376    8.5293    2.3929 H   0  0  0  0  0
    5.8998    2.6345    3.3132 H   0  0  0  0  0
    2.0295    4.8788    0.8672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  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 43  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 46  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL202722

>  <PubChem CID>
10529007

>  <Formula>
C25H24N6O5

>  <Molecular Weight>
488.504000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-phenylbenzoyl)amino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)O)O

>  <InChI Std. ID>
InChI=1S/C25H24N6O5/c1-2-26-24(35)20-18(32)19(33)25(36-20)31-13-29-17-21(27-12-28-22(17)31)30-23(34)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18-20,25,32-33H,2H2,1H3,(H,26,35)(H,27,28,30,34)/t18-,19+,20-,25+/m0/s1

>  <InChI Key>
FBMOMQNCWCOOAE-PBQROFAYSA-N

