
 CHEMBL2113613

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.6724    4.9631   -4.9874 C   0  0  0  0  0
    2.8543    4.3706   -3.8579 C   0  0  0  0  0
    3.5153    4.5216   -2.5807 N   0  0  0  0  0
    2.9475    4.0175   -1.4282 C   0  0  0  0  0
    1.8245    3.5219   -1.3780 O   0  0  0  0  0
    3.8351    4.1781   -0.1946 C   0  0  0  0  0
    3.4729    3.1957    0.9189 C   0  0  0  0  0
    4.7455    3.2219    1.7441 C   0  0  0  0  0
    5.8122    3.2757    0.6326 C   0  0  0  0  0
    5.2302    3.9860   -0.4915 O   0  0  0  0  0
    7.0624    3.9076    1.0065 N   0  0  0  0  0
    7.6769    4.9641    0.3876 C   0  0  0  0  0
    8.8210    5.2780    0.9611 N   0  0  0  0  0
    8.9559    4.3758    1.9975 C   0  0  0  0  0
    7.8628    3.5261    2.0485 C   0  0  0  0  0
    7.6317    2.5479    2.9403 N   0  0  0  0  0
    8.6468    2.4604    3.8234 C   0  0  0  0  0
    9.7612    3.2188    3.8972 N   0  0  0  0  0
    9.9566    4.1985    2.9739 C   0  0  0  0  0
   11.1155    4.9823    2.9967 N   0  0  0  0  0
   11.6378    5.2445    4.3240 C   0  0  0  0  0
   12.8690    6.1223    4.2430 C   0  0  0  0  0
   14.1281    5.6131    4.6012 C   0  0  0  0  0
   15.2567    6.4351    4.5666 C   0  0  0  0  0
   15.1507    7.7653    4.1655 C   0  0  0  0  0
   13.9068    8.2775    3.7965 C   0  0  0  0  0
   12.7728    7.4635    3.8376 C   0  0  0  0  0
   17.1072    5.6722    5.1323 I   0  0  0  0  0
    4.7262    4.3963    2.5659 O   0  0  0  0  0
    3.2755    1.8621    0.4351 O   0  0  0  0  0
    3.1463    4.8522   -5.9402 H   0  0  0  0  0
    4.6420    4.4595   -5.0712 H   0  0  0  0  0
    3.8635    6.0286   -4.8196 H   0  0  0  0  0
    2.6819    3.3021   -4.0308 H   0  0  0  0  0
    1.8762    4.8608   -3.7943 H   0  0  0  0  0
    4.5243    4.6394   -2.5557 H   0  0  0  0  0
    3.7240    5.2116    0.1578 H   0  0  0  0  0
    2.5816    3.5067    1.4733 H   0  0  0  0  0
    4.8603    2.3422    2.3863 H   0  0  0  0  0
    6.0549    2.2684    0.2729 H   0  0  0  0  0
    7.2528    5.4654   -0.4734 H   0  0  0  0  0
    8.5575    1.6815    4.5768 H   0  0  0  0  0
   10.9981    5.7968    2.4003 H   0  0  0  0  0
   11.9012    4.3064    4.8271 H   0  0  0  0  0
   10.8922    5.7521    4.9484 H   0  0  0  0  0
   14.2186    4.5750    4.9127 H   0  0  0  0  0
   16.0239    8.4127    4.1358 H   0  0  0  0  0
   13.8208    9.3136    3.4800 H   0  0  0  0  0
   11.8094    7.8824    3.5557 H   0  0  0  0  0
    5.4266    4.2803    3.2376 H   0  0  0  0  0
    2.4549    1.8828   -0.1038 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  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 37  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 40  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 41  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 42  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113613

>  <PubChem CID>
10481912

>  <Formula>
C19H21IN6O4

>  <Molecular Weight>
524.319000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O

>  <InChI Std. ID>
InChI=1S/C19H21IN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1

>  <InChI Key>
DVCZFHQLDLXEIA-QCUYGVNKSA-N

