
 2-cyano-N6-methyl adenosine

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.9351   -0.9729   -0.8465 C   0  0  0  0  0
    2.3071    0.1726   -0.2267 N   0  0  0  0  0
    3.0688    1.3398   -0.1750 C   0  0  0  0  0
    4.4249    1.2891   -0.1234 N   0  0  0  0  0
    5.1215    2.4470   -0.0387 C   0  0  0  0  0
    4.6374    3.7139   -0.0166 N   0  0  0  0  0
    3.2955    3.7123   -0.0677 C   0  0  0  0  0
    2.4603    2.6105   -0.1537 C   0  0  0  0  0
    1.1409    3.0018   -0.2135 N   0  0  0  0  0
    1.1745    4.3165   -0.1404 C   0  0  0  0  0
    2.4551    4.7940   -0.0496 N   0  0  0  0  0
    2.8664    6.1734    0.1082 C   0  0  0  0  0
    3.8558    6.6992   -0.9507 C   0  0  0  0  0
    3.5276    8.1823   -0.9116 C   0  0  0  0  0
    1.9969    8.1260   -0.8285 C   0  0  0  0  0
    1.6977    7.0398    0.0804 O   0  0  0  0  0
    1.3159    9.4006   -0.3415 C   0  0  0  0  0
    1.7993    9.7641    0.9522 O   0  0  0  0  0
    4.1468    8.7426    0.2486 O   0  0  0  0  0
    3.5907    6.2041   -2.2693 O   0  0  0  0  0
    6.5558    2.3181    0.0113 C   0  0  0  0  0
    7.7163    2.2283    0.0428 N   0  0  0  0  0
    2.2216   -1.8025   -0.8764 H   0  0  0  0  0
    3.8062   -1.3105   -0.2750 H   0  0  0  0  0
    3.2382   -0.7545   -1.8761 H   0  0  0  0  0
    1.3551    0.3772   -0.5263 H   0  0  0  0  0
    0.3067    4.9652   -0.1414 H   0  0  0  0  0
    3.2905    6.2656    1.1158 H   0  0  0  0  0
    4.8965    6.4800   -0.6906 H   0  0  0  0  0
    3.8632    8.7343   -1.7946 H   0  0  0  0  0
    1.5744    7.8496   -1.8027 H   0  0  0  0  0
    0.2330    9.2603   -0.2632 H   0  0  0  0  0
    1.5152   10.2321   -1.0238 H   0  0  0  0  0
    1.5049    9.0513    1.5539 H   0  0  0  0  0
    3.5859    9.4853    0.5625 H   0  0  0  0  0
    4.0452    5.3442   -2.3473 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
2-cyano-N6-methyl adenosine

>  <PubChem CID>
10063737

>  <Formula>
C12H14N6O4

>  <Molecular Weight>
306.282000

>  <IUPAC Name>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purine-2-carbonitrile

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C#N

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N

>  <InChI Std. ID>
InChI=1S/C12H14N6O4/c1-14-10-7-11(17-6(2-13)16-10)18(4-15-7)12-9(21)8(20)5(3-19)22-12/h4-5,8-9,12,19-21H,3H2,1H3,(H,14,16,17)/t5-,8-,9-,12-/m1/s1

>  <InChI Key>
CFDILUOQELMYMS-JJNLEZRASA-N

