
 1-Butylxanthine

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5013   -0.7703   -2.8941 C   0  0  0  0  0
    3.6670   -0.2603   -1.4715 C   0  0  0  0  0
    4.3006    1.1300   -1.4447 C   0  0  0  0  0
    4.4733    1.6346   -0.0094 C   0  0  0  0  0
    5.0563    2.9701    0.0216 N   0  0  0  0  0
    6.4559    3.0680    0.0347 C   0  0  0  0  0
    7.2246    2.1118    0.0276 O   0  0  0  0  0
    6.9143    4.4128    0.0480 C   0  0  0  0  0
    6.0836    5.4871    0.0247 C   0  0  0  0  0
    4.7391    5.3215   -0.0187 N   0  0  0  0  0
    4.1780    4.0668   -0.0364 C   0  0  0  0  0
    2.9540    3.9505   -0.1060 O   0  0  0  0  0
    6.7546    6.6624    0.0385 N   0  0  0  0  0
    8.0245    6.3040    0.0719 C   0  0  0  0  0
    8.1721    4.9382    0.0776 N   0  0  0  0  0
    3.0410   -1.7631   -2.8892 H   0  0  0  0  0
    4.4697   -0.8472   -3.3980 H   0  0  0  0  0
    2.8613   -0.1019   -3.4784 H   0  0  0  0  0
    4.2893   -0.9645   -0.9069 H   0  0  0  0  0
    2.6856   -0.2309   -0.9834 H   0  0  0  0  0
    3.6759    1.8308   -2.0122 H   0  0  0  0  0
    5.2754    1.1021   -1.9472 H   0  0  0  0  0
    5.1169    0.9461    0.5507 H   0  0  0  0  0
    3.5026    1.6506    0.4996 H   0  0  0  0  0
    4.1445    6.1363   -0.0531 H   0  0  0  0  0
    8.8727    6.9762    0.0918 H   0  0  0  0  0
    9.0406    4.4187    0.0978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
1-Butylxanthine

>  <PubChem CID>
14969715

>  <Formula>
C9H12N4O2

>  <Molecular Weight>
208.221000

>  <IUPAC Name>
1-butyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=CN2

>  <Isomeric SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=CN2

>  <InChI Std. ID>
InChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)

>  <InChI Key>
HZPVRRDNEDXPAJ-UHFFFAOYSA-N

