
 3-DEAZAADENOSINE

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0882    0.5011   -1.3586 C   0  0  0  0  0
   -0.8522   -0.4552   -1.7194 C   0  0  0  0  0
   -1.7849   -0.9899   -0.8970 N   0  0  0  0  0
   -1.8273   -0.6058    0.4022 C   0  0  0  0  0
   -0.9178    0.3759    0.8591 C   0  0  0  0  0
    0.0199    0.9055   -0.0269 C   0  0  0  0  0
    0.7289    1.8092    0.7309 N   0  0  0  0  0
    0.2092    1.7994    1.9964 C   0  0  0  0  0
   -0.7962    0.9619    2.1047 N   0  0  0  0  0
    1.7892    2.6743    0.2555 C   0  0  0  0  0
    1.3048    4.0197   -0.3164 C   0  0  0  0  0
    2.5623    4.8483   -0.1160 C   0  0  0  0  0
    2.9779    4.3874    1.2906 C   0  0  0  0  0
    2.7172    2.9626    1.3330 O   0  0  0  0  0
    4.4311    4.6528    1.6688 C   0  0  0  0  0
    5.3135    4.0396    0.7278 O   0  0  0  0  0
    3.4924    4.4911   -1.1416 O   0  0  0  0  0
    0.2416    4.6206    0.4335 O   0  0  0  0  0
   -2.7948   -1.1773    1.2191 N   0  0  0  0  0
    0.8097    0.8866   -2.0667 H   0  0  0  0  0
   -0.8811   -0.8378   -2.7376 H   0  0  0  0  0
    0.5922    2.4289    2.7903 H   0  0  0  0  0
    2.3644    2.1161   -0.4930 H   0  0  0  0  0
    0.9938    3.9329   -1.3623 H   0  0  0  0  0
    2.3934    5.9287   -0.1508 H   0  0  0  0  0
    2.3273    4.8466    2.0454 H   0  0  0  0  0
    4.6610    4.2412    2.6569 H   0  0  0  0  0
    4.6387    5.7267    1.6771 H   0  0  0  0  0
    5.2019    3.0758    0.8520 H   0  0  0  0  0
    4.3982    4.5881   -0.7730 H   0  0  0  0  0
   -0.5710    4.1044    0.2726 H   0  0  0  0  0
   -3.5719   -1.5294    0.6770 H   0  0  0  0  0
   -3.0029   -0.6099    2.0330 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 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
 19 33  1  0  0  0
M  END

>  <Chemical Name>
3-DEAZAADENOSINE

>  <PubChem CID>
23190

>  <Formula>
C11H14N4O4

>  <Molecular Weight>
266.257000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N

>  <Isomeric SMILES>
C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

>  <InChI Std. ID>
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

>  <InChI Key>
DBZQFUNLCALWDY-PNHWDRBUSA-N

