
 ST-1535

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.9968   -0.4092    3.3124 C   0  0  0  0  0
    4.0265    0.1543    1.9007 C   0  0  0  0  0
    4.6236    1.5610    1.8700 C   0  0  0  0  0
    4.6519    2.1184    0.4466 C   0  0  0  0  0
    5.2318    3.5090    0.4181 C   0  0  0  0  0
    6.5736    3.6039    0.2837 N   0  0  0  0  0
    6.9865    4.8811    0.2863 C   0  0  0  0  0
    6.2000    6.0093    0.4167 C   0  0  0  0  0
    4.8213    5.8020    0.5687 C   0  0  0  0  0
    4.3543    4.5337    0.5546 N   0  0  0  0  0
    3.9065    6.8385    0.7103 N   0  0  0  0  0
    6.9666    7.1500    0.3536 N   0  0  0  0  0
    8.2161    6.7269    0.2039 C   0  0  0  0  0
    8.2707    5.3478    0.1592 N   0  0  0  0  0
    9.4285    4.5014    0.0040 C   0  0  0  0  0
    9.3146    7.5846    0.1066 N   0  0  0  0  0
    9.1627    8.9305    0.1534 N   0  0  0  0  0
   10.4215    9.3560    0.0346 C   0  0  0  0  0
   11.2829    8.2612   -0.0840 C   0  0  0  0  0
   10.5830    7.1234   -0.0420 N   0  0  0  0  0
    3.5602   -1.4129    3.3106 H   0  0  0  0  0
    3.3951    0.2217    3.9744 H   0  0  0  0  0
    5.0070   -0.4791    3.7283 H   0  0  0  0  0
    3.0061    0.1746    1.5006 H   0  0  0  0  0
    4.6134   -0.5136    1.2595 H   0  0  0  0  0
    5.6409    1.5384    2.2815 H   0  0  0  0  0
    4.0365    2.2242    2.5182 H   0  0  0  0  0
    3.6383    2.1430    0.0288 H   0  0  0  0  0
    5.2491    1.4676   -0.2033 H   0  0  0  0  0
    2.9762    6.5612    0.4274 H   0  0  0  0  0
    4.2563    7.7282    0.3713 H   0  0  0  0  0
   10.1058    4.6738    0.8440 H   0  0  0  0  0
    9.9054    4.7289   -0.9525 H   0  0  0  0  0
    9.1289    3.4503    0.0052 H   0  0  0  0  0
   10.6398   10.4151    0.0402 H   0  0  0  0  0
   12.3581    8.2364   -0.1964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
ST-1535

>  <PubChem CID>
9860294

>  <Formula>
C12H16N8

>  <Molecular Weight>
272.316000

>  <IUPAC Name>
2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(C(=N1)N)N=C(N2C)N3N=CC=N3

>  <Isomeric SMILES>
CCCCC1=NC2=C(C(=N1)N)N=C(N2C)N3N=CC=N3

>  <InChI Std. ID>
InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)

>  <InChI Key>
CYYQMAWUIRPCNW-UHFFFAOYSA-N

