
 N6-2-(4-Aminophenyl)ethyladenosine

 50 53  0  0  0  0  0  0  0  0999 V2000
   -7.4706   -2.1966   -1.6778 C   0  0  0  0  0
   -8.0408   -3.4578   -1.8837 C   0  0  0  0  0
   -7.6051   -4.2830   -2.9201 C   0  0  0  0  0
   -6.5185   -3.8637   -3.6873 C   0  0  0  0  0
   -5.9442   -2.6038   -3.4864 C   0  0  0  0  0
   -6.4161   -1.7470   -2.4815 C   0  0  0  0  0
   -5.7280   -0.4105   -2.2927 C   0  0  0  0  0
   -6.3503    0.5390   -1.2600 C   0  0  0  0  0
   -5.5703    1.7639   -1.1490 N   0  0  0  0  0
   -6.2432    2.8410   -0.5614 C   0  0  0  0  0
   -7.2725    2.6405    0.3051 N   0  0  0  0  0
   -7.9073    3.7128    0.8247 C   0  0  0  0  0
   -7.6608    5.0210    0.6030 N   0  0  0  0  0
   -6.6436    5.1705   -0.2598 C   0  0  0  0  0
   -5.8953    4.1723   -0.8611 C   0  0  0  0  0
   -4.9304    4.7128   -1.6859 N   0  0  0  0  0
   -5.0883    6.0160   -1.5767 C   0  0  0  0  0
   -6.1219    6.3411   -0.7399 N   0  0  0  0  0
   -6.6378    7.6615   -0.4502 C   0  0  0  0  0
   -6.6586    8.0563    1.0403 C   0  0  0  0  0
   -6.5247    9.5657    0.9251 C   0  0  0  0  0
   -5.4787    9.6678   -0.1919 C   0  0  0  0  0
   -5.8503    8.6589   -1.1592 O   0  0  0  0  0
   -5.3770   11.0229   -0.8839 C   0  0  0  0  0
   -6.6417   11.4119   -1.4215 O   0  0  0  0  0
   -7.8008   10.1015    0.5665 O   0  0  0  0  0
   -5.5393    7.5527    1.7805 O   0  0  0  0  0
   -8.0871   -5.5920   -3.0296 N   0  0  0  0  0
   -7.8620   -1.5941   -0.8624 H   0  0  0  0  0
   -8.8321   -3.7909   -1.2167 H   0  0  0  0  0
   -6.1029   -4.5173   -4.4492 H   0  0  0  0  0
   -5.1063   -2.3031   -4.1125 H   0  0  0  0  0
   -5.7152    0.1024   -3.2647 H   0  0  0  0  0
   -4.6819   -0.6003   -2.0190 H   0  0  0  0  0
   -6.3767    0.0541   -0.2765 H   0  0  0  0  0
   -7.3822    0.7586   -1.5632 H   0  0  0  0  0
   -5.0797    2.0784   -1.9842 H   0  0  0  0  0
   -8.7240    3.4906    1.5058 H   0  0  0  0  0
   -4.4928    6.7626   -2.0882 H   0  0  0  0  0
   -7.6468    7.7116   -0.8781 H   0  0  0  0  0
   -7.5818    7.7414    1.5378 H   0  0  0  0  0
   -6.1819   10.0517    1.8435 H   0  0  0  0  0
   -4.4875    9.3908    0.1889 H   0  0  0  0  0
   -4.6630   10.9851   -1.7131 H   0  0  0  0  0
   -5.0571   11.7950   -0.1784 H   0  0  0  0  0
   -6.8425   10.7593   -2.1220 H   0  0  0  0  0
   -7.6463   10.9202    0.0464 H   0  0  0  0  0
   -5.7420    6.6225    2.0007 H   0  0  0  0  0
   -7.9665   -5.9944   -3.9531 H   0  0  0  0  0
   -9.0334   -5.7075   -2.6802 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
N6-2-(4-Aminophenyl)ethyladenosine

>  <PubChem CID>
4397

>  <Formula>
C18H22N6O4

>  <Molecular Weight>
386.412000

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

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1CCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N

>  <Isomeric SMILES>
C1=CC(=CC=C1CCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N

>  <InChI Std. ID>
InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)

>  <InChI Key>
XTPOZVLRZZIEBW-UHFFFAOYSA-N

