
 CHEMBL2113633

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.0372    7.1022    4.1808 C   0  0  0  0  0
    0.2817    6.6879    2.7435 C   0  0  0  0  0
    1.4566    5.8521    2.6250 N   0  0  0  0  0
    1.7443    5.2012    1.4425 C   0  0  0  0  0
    1.0063    5.2129    0.4598 O   0  0  0  0  0
    3.0475    4.4029    1.4917 C   0  0  0  0  0
    3.4239    3.8031    0.1337 C   0  0  0  0  0
    4.9008    3.5441    0.3499 C   0  0  0  0  0
    5.2930    4.8399    1.0862 C   0  0  0  0  0
    4.1717    5.1853    1.9444 O   0  0  0  0  0
    6.5159    4.7797    1.8618 N   0  0  0  0  0
    6.7324    5.2735    3.1211 C   0  0  0  0  0
    7.9865    5.1264    3.5034 N   0  0  0  0  0
    8.6081    4.4985    2.4458 C   0  0  0  0  0
    7.7089    4.2800    1.4145 C   0  0  0  0  0
    7.9524    3.6870    0.2341 N   0  0  0  0  0
    9.2339    3.2920    0.1403 C   0  0  0  0  0
   10.2056    3.4036    1.0691 N   0  0  0  0  0
    9.9142    4.0366    2.2395 C   0  0  0  0  0
   10.8897    4.2197    3.2240 N   0  0  0  0  0
   12.1579    3.6985    3.2868 C   0  0  0  0  0
   12.8887    4.0423    4.2123 O   0  0  0  0  0
   12.4541    2.7677    2.3281 N   0  0  0  0  0
   13.5886    1.9506    2.1946 C   0  0  0  0  0
   14.7642    2.1078    2.9262 C   0  0  0  0  0
   15.8464    1.2418    2.7188 C   0  0  0  0  0
   15.7301    0.1837    1.8160 C   0  0  0  0  0
   14.5540    0.0164    1.0874 C   0  0  0  0  0
   13.4959    0.9079    1.2642 C   0  0  0  0  0
   16.9545    1.4784    3.4884 O   0  0  0  0  0
   18.1983    1.1801    2.8623 C   0  0  0  0  0
    5.0466    2.3696    1.1591 O   0  0  0  0  0
    3.2933    4.7305   -0.9497 O   0  0  0  0  0
   -0.8691    7.7109    4.2551 H   0  0  0  0  0
    0.8776    7.6893    4.5657 H   0  0  0  0  0
   -0.0815    6.2263    4.8271 H   0  0  0  0  0
    0.4275    7.5680    2.1083 H   0  0  0  0  0
   -0.5811    6.1344    2.3561 H   0  0  0  0  0
    2.2417    6.0188    3.2464 H   0  0  0  0  0
    2.9080    3.5996    2.2267 H   0  0  0  0  0
    2.8437    2.9039   -0.0960 H   0  0  0  0  0
    5.4496    3.4047   -0.5866 H   0  0  0  0  0
    5.4162    5.6694    0.3785 H   0  0  0  0  0
    5.9473    5.7310    3.7111 H   0  0  0  0  0
    9.5222    2.8209   -0.7958 H   0  0  0  0  0
   10.6305    4.7917    4.0199 H   0  0  0  0  0
   11.7039    2.6135    1.6644 H   0  0  0  0  0
   14.8762    2.9121    3.6468 H   0  0  0  0  0
   16.5273   -0.5388    1.6811 H   0  0  0  0  0
   14.4550   -0.8146    0.3946 H   0  0  0  0  0
   12.5837    0.7543    0.6930 H   0  0  0  0  0
   18.9965    1.5180    3.5302 H   0  0  0  0  0
   18.3008    1.7197    1.9143 H   0  0  0  0  0
   18.3316    0.1040    2.7167 H   0  0  0  0  0
    5.9880    2.1140    1.1164 H   0  0  0  0  0
    2.3411    4.9696   -0.9987 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  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 40  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 43  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 44  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 45  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113633

>  <PubChem CID>
10837549

>  <Formula>
C20H23N7O6

>  <Molecular Weight>
457.447000

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

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C20H23N7O6/c1-3-21-18(30)15-13(28)14(29)19(33-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-10-5-4-6-11(7-10)32-2/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1

>  <InChI Key>
DYMZKXRKZCVAFC-QCUYGVNKSA-N

