
 Adenosine-5'-(N-propyl)carboxamide

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.4665   -0.0932    0.4762 C   0  0  0  0  0
    2.8503    0.3206    0.0044 C   0  0  0  0  0
    3.3382    1.5659    0.7335 C   0  0  0  0  0
    4.6503    1.9713    0.2769 N   0  0  0  0  0
    5.2850    3.0635    0.8340 C   0  0  0  0  0
    4.7576    3.8215    1.6435 O   0  0  0  0  0
    6.7051    3.2698    0.3088 C   0  0  0  0  0
    7.5568    4.1365    1.2399 C   0  0  0  0  0
    8.9525    3.7336    0.8009 C   0  0  0  0  0
    8.7547    2.2195    0.6130 C   0  0  0  0  0
    7.4026    2.0215    0.1253 O   0  0  0  0  0
    9.6978    1.5894   -0.2862 N   0  0  0  0  0
    9.4292    0.9368   -1.4592 C   0  0  0  0  0
   10.5188    0.4408   -2.0100 N   0  0  0  0  0
   11.5406    0.8038   -1.1576 C   0  0  0  0  0
   11.0486    1.5204   -0.0794 C   0  0  0  0  0
   11.7479    2.0376    0.9435 N   0  0  0  0  0
   13.0601    1.7463    0.8196 C   0  0  0  0  0
   13.6762    1.0517   -0.1614 N   0  0  0  0  0
   12.9265    0.5763   -1.1824 C   0  0  0  0  0
   13.5636   -0.1334   -2.1929 N   0  0  0  0  0
    9.2581    4.4179   -0.4213 O   0  0  0  0  0
    7.4026    3.7865    2.6200 O   0  0  0  0  0
    1.1437   -1.0005   -0.0437 H   0  0  0  0  0
    0.7324    0.6936    0.2748 H   0  0  0  0  0
    1.4633   -0.2990    1.5516 H   0  0  0  0  0
    2.8298    0.5015   -1.0765 H   0  0  0  0  0
    3.5521   -0.5051    0.1731 H   0  0  0  0  0
    3.3972    1.3860    1.8130 H   0  0  0  0  0
    2.6527    2.4065    0.5736 H   0  0  0  0  0
    5.2609    1.2810   -0.1511 H   0  0  0  0  0
    6.6265    3.7378   -0.6803 H   0  0  0  0  0
    7.3468    5.2040    1.1196 H   0  0  0  0  0
    9.7245    3.9657    1.5418 H   0  0  0  0  0
    8.8206    1.6906    1.5719 H   0  0  0  0  0
    8.4285    0.8469   -1.8637 H   0  0  0  0  0
   13.7067    2.1166    1.6105 H   0  0  0  0  0
   14.4411   -0.5287   -1.8816 H   0  0  0  0  0
   12.9358   -0.7382   -2.7116 H   0  0  0  0  0
   10.2126    4.2965   -0.5879 H   0  0  0  0  0
    6.4806    4.0202    2.8639 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 35  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
Adenosine-5'-(N-propyl)carboxamide

>  <PubChem CID>
3044933

>  <Formula>
C13H18N6O4

>  <Molecular Weight>
322.325000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1

>  <InChI Key>
UQGKLARJCHZHSS-QRIDJOKKSA-N

