
 adenosine

 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.0194    1.0492   -1.1042 C   0  0  0  0  0
   -0.8750    1.7177   -0.8480 N   0  0  0  0  0
   -0.0678    0.9985   -0.0457 C   0  0  0  0  0
   -0.3220   -0.2580    0.4826 C   0  0  0  0  0
   -1.5466   -0.8540    0.1345 C   0  0  0  0  0
   -2.3995   -0.1665   -0.6600 N   0  0  0  0  0
   -1.9366   -2.1121    0.5796 N   0  0  0  0  0
    0.7223   -0.6740    1.2805 N   0  0  0  0  0
    1.5979    0.3071    1.2236 C   0  0  0  0  0
    1.1656    1.3470    0.4371 N   0  0  0  0  0
    1.9497    2.5107    0.0825 C   0  0  0  0  0
    1.2091    3.7857   -0.3773 C   0  0  0  0  0
    2.2520    4.8351   -0.0441 C   0  0  0  0  0
    2.7096    4.3329    1.3323 C   0  0  0  0  0
    2.7850    2.8910    1.2177 O   0  0  0  0  0
    4.0446    4.8884    1.8178 C   0  0  0  0  0
    5.0838    4.5930    0.8833 O   0  0  0  0  0
    3.2726    4.7876   -1.0440 O   0  0  0  0  0
    0.0272    4.0791    0.3781 O   0  0  0  0  0
   -2.7330    1.5573   -1.7477 H   0  0  0  0  0
   -2.9422   -2.2249    0.5587 H   0  0  0  0  0
   -1.4440   -2.4130    1.4113 H   0  0  0  0  0
    2.5605    0.3195    1.7205 H   0  0  0  0  0
    2.6423    2.1789   -0.7023 H   0  0  0  0  0
    0.9550    3.7503   -1.4414 H   0  0  0  0  0
    1.8557    5.8531    0.0101 H   0  0  0  0  0
    1.9449    4.5491    2.0884 H   0  0  0  0  0
    4.3269    4.4480    2.7793 H   0  0  0  0  0
    3.9914    5.9754    1.9304 H   0  0  0  0  0
    5.1796    3.6201    0.8953 H   0  0  0  0  0
    4.1177    5.0596   -0.6242 H   0  0  0  0  0
   -0.6568    3.4559    0.0528 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 27  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
adenosine

>  <PubChem CID>
60961

>  <Formula>
C10H13N5O4

>  <Molecular Weight>
267.245000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <InChI Std. ID>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

