
 2-Cl-IB-Meca

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.1874    3.3737   -0.6541 C   0  0  0  0  0
    2.3910    2.7817   -0.1295 N   0  0  0  0  0
    2.5036    2.4693    1.2087 C   0  0  0  0  0
    1.6369    2.7236    2.0419 O   0  0  0  0  0
    3.8465    1.8372    1.5782 C   0  0  0  0  0
    3.8691    1.2923    3.0113 C   0  0  0  0  0
    5.0456    0.3399    2.9285 C   0  0  0  0  0
    4.7932   -0.2807    1.5432 C   0  0  0  0  0
    4.2325    0.7605    0.7012 O   0  0  0  0  0
    5.9866   -0.8252    0.9298 N   0  0  0  0  0
    6.8108   -0.2069    0.0277 C   0  0  0  0  0
    7.8862   -0.9234   -0.2290 N   0  0  0  0  0
    7.7484   -2.0584    0.5418 C   0  0  0  0  0
    6.5613   -2.0241    1.2545 C   0  0  0  0  0
    6.1006   -2.9521    2.1074 N   0  0  0  0  0
    6.9564   -3.9932    2.1718 C   0  0  0  0  0
    8.1392   -4.1663    1.5496 N   0  0  0  0  0
    8.5810   -3.1820    0.7273 C   0  0  0  0  0
    9.8357   -3.2587    0.1230 N   0  0  0  0  0
   10.3006   -4.5913   -0.2090 C   0  0  0  0  0
   11.6390   -4.5017   -0.9106 C   0  0  0  0  0
   12.8010   -4.9960   -0.2972 C   0  0  0  0  0
   14.0315   -4.9154   -0.9533 C   0  0  0  0  0
   14.1232   -4.3360   -2.2179 C   0  0  0  0  0
   12.9755   -3.8381   -2.8334 C   0  0  0  0  0
   11.7407   -3.9251   -2.1875 C   0  0  0  0  0
   15.7408   -5.6710   -0.0404 I   0  0  0  0  0
    6.4751   -5.2722    3.2020 Cl  0  0  0  0  0
    6.2514    1.1159    2.9878 O   0  0  0  0  0
    2.7027    0.5333    3.3416 O   0  0  0  0  0
    1.3256    3.5671   -1.7201 H   0  0  0  0  0
    0.9867    4.3113   -0.1276 H   0  0  0  0  0
    0.3502    2.6877   -0.5011 H   0  0  0  0  0
    3.0396    2.3308   -0.7668 H   0  0  0  0  0
    4.6101    2.6183    1.4665 H   0  0  0  0  0
    3.9967    2.0892    3.7510 H   0  0  0  0  0
    5.0652   -0.4103    3.7252 H   0  0  0  0  0
    4.0447   -1.0811    1.5922 H   0  0  0  0  0
    6.5890    0.7664   -0.3926 H   0  0  0  0  0
    9.9233   -2.5629   -0.6141 H   0  0  0  0  0
    9.5924   -5.1047   -0.8719 H   0  0  0  0  0
   10.4032   -5.2001    0.6981 H   0  0  0  0  0
   12.7388   -5.4420    0.6931 H   0  0  0  0  0
   15.0773   -4.2650   -2.7335 H   0  0  0  0  0
   13.0426   -3.3813   -3.8177 H   0  0  0  0  0
   10.8548   -3.5354   -2.6847 H   0  0  0  0  0
    6.9950    0.5007    3.1313 H   0  0  0  0  0
    1.9461    1.1596    3.3111 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
  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 35  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 38  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 28  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
 29 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
2-Cl-IB-Meca

>  <PubChem CID>
3035850

>  <Formula>
C18H18ClIN6O4

>  <Molecular Weight>
544.734000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1

>  <InChI Key>
IPSYPUKKXMNCNQ-PFHKOEEOSA-N

