
 AC1L1GG2

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.3417    4.7072   -0.4894 C   0  0  0  0  0
    4.1541    3.7472    0.2129 N   0  0  0  0  0
    3.7058    3.0383    1.3055 C   0  0  0  0  0
    2.6015    3.1917    1.8216 O   0  0  0  0  0
    4.7428    2.0593    1.8583 C   0  0  0  0  0
    4.1130    0.9534    2.7120 C   0  0  0  0  0
    5.1710   -0.1288    2.6059 C   0  0  0  0  0
    5.5583    0.0123    1.1245 C   0  0  0  0  0
    5.4971    1.4243    0.8053 O   0  0  0  0  0
    6.8634   -0.5140    0.7870 N   0  0  0  0  0
    7.9427    0.1659    0.2916 C   0  0  0  0  0
    8.9725   -0.6292    0.0808 N   0  0  0  0  0
    8.5386   -1.8808    0.4688 C   0  0  0  0  0
    7.2259   -1.8280    0.9053 C   0  0  0  0  0
    6.4748   -2.8426    1.3603 N   0  0  0  0  0
    7.1662   -3.9988    1.3293 C   0  0  0  0  0
    8.4384   -4.2017    0.9263 N   0  0  0  0  0
    9.1693   -3.1403    0.4904 C   0  0  0  0  0
   10.4998   -3.3004    0.0977 N   0  0  0  0  0
   10.8196   -4.5954   -0.4697 C   0  0  0  0  0
   12.2682   -4.6109   -0.9035 C   0  0  0  0  0
   13.2913   -4.4471    0.0452 C   0  0  0  0  0
   14.6288   -4.4736   -0.3507 C   0  0  0  0  0
   14.9643   -4.6651   -1.6901 C   0  0  0  0  0
   13.9548   -4.8282   -2.6390 C   0  0  0  0  0
   12.6141   -4.8008   -2.2492 C   0  0  0  0  0
   16.1303   -4.2269    1.0654 I   0  0  0  0  0
    6.2436    0.1950    3.5003 O   0  0  0  0  0
    2.8961    0.4423    2.1570 O   0  0  0  0  0
    3.3175    4.4259   -1.5453 H   0  0  0  0  0
    3.8115    5.6885   -0.3897 H   0  0  0  0  0
    2.3237    4.7417   -0.0947 H   0  0  0  0  0
    5.0449    3.4687   -0.1866 H   0  0  0  0  0
    5.4598    2.6365    2.4555 H   0  0  0  0  0
    3.9215    1.2838    3.7379 H   0  0  0  0  0
    4.7942   -1.1277    2.8479 H   0  0  0  0  0
    4.8301   -0.4882    0.4741 H   0  0  0  0  0
    7.9267    1.2322    0.1020 H   0  0  0  0  0
    6.6344   -4.8816    1.6729 H   0  0  0  0  0
   10.8093   -2.4977   -0.4468 H   0  0  0  0  0
   10.1706   -4.8066   -1.3291 H   0  0  0  0  0
   10.6754   -5.4006    0.2620 H   0  0  0  0  0
   13.0254   -4.2934    1.0897 H   0  0  0  0  0
   16.0030   -4.6885   -2.0088 H   0  0  0  0  0
   14.2132   -4.9774   -3.6845 H   0  0  0  0  0
   11.8412   -4.9301   -3.0041 H   0  0  0  0  0
    6.8200   -0.5914    3.5542 H   0  0  0  0  0
    2.2455    1.1776    2.1898 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 37  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
AC1L1GG2

>  <PubChem CID>
3668

>  <Formula>
C18H19IN6O4

>  <Molecular Weight>
510.292000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)

>  <InChI Key>
HUJXGQILHAUCCV-UHFFFAOYSA-N

