
 BDBM85526

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.9150   -3.5692    1.3739 C   0  0  0  0  0
    0.0020   -4.6074    1.5699 C   0  0  0  0  0
   -0.4277   -5.9172    1.8120 C   0  0  0  0  0
   -1.8070   -6.1410    1.9553 C   0  0  0  0  0
   -2.7302   -5.1053    1.7675 C   0  0  0  0  0
   -2.2899   -3.8119    1.4627 C   0  0  0  0  0
   -3.2859   -2.7014    1.2084 C   0  0  0  0  0
   -3.5821   -2.4982   -0.2851 C   0  0  0  0  0
   -4.2664   -3.6359   -0.8850 N   0  0  0  0  0
   -5.6252   -3.7703   -0.6641 C   0  0  0  0  0
   -6.0851   -5.0370   -0.6932 N   0  0  0  0  0
   -7.4194   -5.0968   -0.5644 C   0  0  0  0  0
   -8.2878   -4.0388   -0.3744 C   0  0  0  0  0
   -7.7088   -2.7659   -0.3178 C   0  0  0  0  0
   -6.3707   -2.6619   -0.4746 N   0  0  0  0  0
   -8.4484   -1.5997   -0.1440 N   0  0  0  0  0
   -9.5909   -4.4771   -0.2911 N   0  0  0  0  0
   -9.5118   -5.7856   -0.4259 C   0  0  0  0  0
   -8.2197   -6.2076   -0.5960 N   0  0  0  0  0
   -7.7621   -7.5629   -0.8166 C   0  0  0  0  0
   -6.7694   -8.0979    0.2318 C   0  0  0  0  0
   -7.0318   -9.5920    0.1366 C   0  0  0  0  0
   -8.5532   -9.6113   -0.0217 C   0  0  0  0  0
   -8.8992   -8.4646   -0.8372 O   0  0  0  0  0
   -9.1194  -10.8657   -0.6775 C   0  0  0  0  0
  -10.5452  -10.7976   -0.6985 O   0  0  0  0  0
   -6.3594  -10.1111   -1.0121 O   0  0  0  0  0
   -7.0657   -7.6764    1.5687 O   0  0  0  0  0
   -2.5694   -8.0479    2.3979 I   0  0  0  0  0
    0.5332   -6.8960    2.1165 N   0  0  0  0  0
   -0.5420   -2.5691    1.1632 H   0  0  0  0  0
    1.0651   -4.3811    1.5301 H   0  0  0  0  0
   -3.7970   -5.2986    1.8578 H   0  0  0  0  0
   -2.8807   -1.7687    1.6228 H   0  0  0  0  0
   -4.2109   -2.8984    1.7663 H   0  0  0  0  0
   -2.6388   -2.3572   -0.8264 H   0  0  0  0  0
   -4.1469   -1.5702   -0.4283 H   0  0  0  0  0
   -3.8168   -4.5367   -0.7748 H   0  0  0  0  0
   -7.9676   -0.7983   -0.5333 H   0  0  0  0  0
   -9.4243   -1.7172   -0.3965 H   0  0  0  0  0
  -10.3537   -6.4672   -0.4141 H   0  0  0  0  0
   -7.3242   -7.5966   -1.8219 H   0  0  0  0  0
   -5.7354   -7.8254   -0.0025 H   0  0  0  0  0
   -6.7055  -10.1469    1.0223 H   0  0  0  0  0
   -9.0433   -9.4462    0.9461 H   0  0  0  0  0
   -8.8323  -11.7645   -0.1231 H   0  0  0  0  0
   -8.7868  -10.9644   -1.7152 H   0  0  0  0  0
  -10.7663   -9.9310   -1.0901 H   0  0  0  0  0
   -6.2853  -11.0768   -0.9032 H   0  0  0  0  0
   -6.7675   -6.7512    1.6542 H   0  0  0  0  0
    1.4248   -6.7617    1.6502 H   0  0  0  0  0
    0.1773   -7.8432    2.0138 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
BDBM85526

>  <PubChem CID>
53463463

>  <Formula>
C18H22IN7O4

>  <Molecular Weight>
527.323000

>  <IUPAC Name>
2-[6-amino-2-[2-(4-amino-3-iodophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC(=C(C=C1CCNC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O)I)N

>  <Isomeric SMILES>
C1=CC(=C(C=C1CCNC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O)I)N

>  <InChI Std. ID>
InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,27-29H,3-4,6,20H2,(H3,21,22,24,25)

>  <InChI Key>
AFFIAFORFZHTLX-UHFFFAOYSA-N

