
 IB-MECA

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.8811    3.0246   -1.3405 C   0  0  0  0  0
    3.0095    2.4781   -0.6333 N   0  0  0  0  0
    3.0134    2.3207    0.7350 C   0  0  0  0  0
    2.0843    2.6545    1.4669 O   0  0  0  0  0
    4.3170    1.7359    1.2769 C   0  0  0  0  0
    4.1414    1.0671    2.6426 C   0  0  0  0  0
    5.3584    0.1600    2.6769 C   0  0  0  0  0
    5.3913   -0.3212    1.2167 C   0  0  0  0  0
    4.8856    0.7567    0.3897 O   0  0  0  0  0
    6.7036   -0.6977    0.7427 N   0  0  0  0  0
    7.5914    0.1019    0.0765 C   0  0  0  0  0
    8.6967   -0.5412   -0.2269 N   0  0  0  0  0
    8.5155   -1.8211    0.2619 C   0  0  0  0  0
    7.2873   -1.9247    0.8968 C   0  0  0  0  0
    6.7800   -2.9982    1.5228 N   0  0  0  0  0
    7.6324   -4.0405    1.4445 C   0  0  0  0  0
    8.8503   -4.0883    0.8596 N   0  0  0  0  0
    9.3281   -2.9765    0.2406 C   0  0  0  0  0
   10.5771   -3.0924   -0.3723 N   0  0  0  0  0
   11.3837   -1.8880   -0.4239 C   0  0  0  0  0
   12.7210   -2.1937   -1.0568 C   0  0  0  0  0
   12.8668   -2.1270   -2.4521 C   0  0  0  0  0
   14.1078   -2.3696   -3.0404 C   0  0  0  0  0
   15.2098   -2.6960   -2.2517 C   0  0  0  0  0
   15.0666   -2.7885   -0.8666 C   0  0  0  0  0
   13.8280   -2.5424   -0.2709 C   0  0  0  0  0
   14.3171   -2.2278   -5.1037 I   0  0  0  0  0
    6.4966    0.9536    3.0398 O   0  0  0  0  0
    2.9693    0.2500    2.7139 O   0  0  0  0  0
    1.9118    2.6729   -2.3742 H   0  0  0  0  0
    1.9546    4.1149   -1.3193 H   0  0  0  0  0
    0.9459    2.7127   -0.8677 H   0  0  0  0  0
    3.7842    2.0786   -1.1550 H   0  0  0  0  0
    5.0419    2.5569    1.3463 H   0  0  0  0  0
    4.1138    1.7978    3.4573 H   0  0  0  0  0
    5.2670   -0.6714    3.3833 H   0  0  0  0  0
    4.7150   -1.1707    1.0632 H   0  0  0  0  0
    7.3829    1.1375   -0.1611 H   0  0  0  0  0
    7.2994   -4.9629    1.9128 H   0  0  0  0  0
   11.0444   -3.9178   -0.0129 H   0  0  0  0  0
   11.5405   -1.4756    0.5811 H   0  0  0  0  0
   10.9070   -1.1096   -1.0294 H   0  0  0  0  0
   12.0039   -1.8756   -3.0661 H   0  0  0  0  0
   16.1823   -2.8816   -2.6999 H   0  0  0  0  0
   15.9236   -3.0476   -0.2500 H   0  0  0  0  0
   13.7332   -2.6129    0.8106 H   0  0  0  0  0
    7.2059    0.3401    3.3096 H   0  0  0  0  0
    2.2020    0.8595    2.6549 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>
IB-MECA

>  <PubChem CID>
123683

>  <Formula>
C18H19IN6O4

>  <Molecular Weight>
510.292000

>  <IUPAC Name>
(2S,3S,4R,5R)-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)[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/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)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
HUJXGQILHAUCCV-MOROJQBDSA-N

