
 5'-N-Ethylcarboxamidoadenosine

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0039    2.5197 C   0  0  0  0  0
    2.7064    3.4868    2.3731 C   0  0  0  0  0
    3.5142    3.7592    1.2042 N   0  0  0  0  0
    3.6712    5.0478    0.7332 C   0  0  0  0  0
    3.0727    6.0216    1.1847 O   0  0  0  0  0
    4.6206    5.1398   -0.4606 C   0  0  0  0  0
    5.1060    6.5692   -0.7247 C   0  0  0  0  0
    6.3573    6.2945   -1.5385 C   0  0  0  0  0
    6.9174    5.0824   -0.7763 C   0  0  0  0  0
    5.7868    4.3108   -0.2986 O   0  0  0  0  0
    7.7821    4.2364   -1.5677 N   0  0  0  0  0
    7.4317    3.1114   -2.2652 C   0  0  0  0  0
    8.4562    2.5917   -2.9100 N   0  0  0  0  0
    9.5144    3.4291   -2.6220 C   0  0  0  0  0
    9.1130    4.4614   -1.7898 C   0  0  0  0  0
    9.8656    5.4648   -1.3123 N   0  0  0  0  0
   11.1446    5.3398   -1.7291 C   0  0  0  0  0
   11.6790    4.3881   -2.5259 N   0  0  0  0  0
   10.8659    3.4188   -3.0037 C   0  0  0  0  0
   11.4138    2.4488   -3.8350 N   0  0  0  0  0
    5.9568    5.9843   -2.8815 O   0  0  0  0  0
    5.4886    7.2582    0.4696 O   0  0  0  0  0
    1.7876    1.8187    3.3871 H   0  0  0  0  0
    3.3586    1.4434    2.6546 H   0  0  0  0  0
    1.9272    1.6094    1.6300 H   0  0  0  0  0
    3.2438    3.8661    3.2495 H   0  0  0  0  0
    1.7666    4.0436    2.2892 H   0  0  0  0  0
    4.2686    3.1190    0.9731 H   0  0  0  0  0
    4.0818    4.7577   -1.3363 H   0  0  0  0  0
    4.3571    7.1671   -1.2545 H   0  0  0  0  0
    7.0614    7.1327   -1.5629 H   0  0  0  0  0
    7.4746    5.3978    0.1138 H   0  0  0  0  0
    6.4208    2.7212   -2.2727 H   0  0  0  0  0
   11.8351    6.1019   -1.3785 H   0  0  0  0  0
   12.4131    2.3576   -3.7017 H   0  0  0  0  0
   10.8661    1.5962   -3.8674 H   0  0  0  0  0
    6.7614    5.9740   -3.4342 H   0  0  0  0  0
    4.6679    7.3766    0.9961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 32  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
5'-N-Ethylcarboxamidoadenosine

>  <PubChem CID>
2868392

>  <Formula>
C12H16N6O4

>  <Molecular Weight>
308.298000

>  <IUPAC Name>
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)

>  <InChI Key>
JADDQZYHOWSFJD-UHFFFAOYSA-N

