
 1-Methyl-3-butylxanthine

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3076   -0.7539    2.8714 C   0  0  0  0  0
    3.5417   -0.2588    1.4531 C   0  0  0  0  0
    4.1390    1.1475    1.4412 C   0  0  0  0  0
    4.3652    1.6416    0.0110 C   0  0  0  0  0
    4.9606    2.9737   -0.0146 N   0  0  0  0  0
    4.1717    4.0987   -0.0113 C   0  0  0  0  0
    4.7130    5.3461   -0.0069 C   0  0  0  0  0
    6.1061    5.5985   -0.0019 C   0  0  0  0  0
    6.5716    6.7337   -0.0026 O   0  0  0  0  0
    6.8685    4.4263    0.0085 N   0  0  0  0  0
    6.3534    3.1138    0.0204 C   0  0  0  0  0
    7.0960    2.1289    0.0620 O   0  0  0  0  0
    8.3072    4.6037    0.0257 C   0  0  0  0  0
    3.6539    6.2043   -0.0063 N   0  0  0  0  0
    2.5222    5.4307   -0.0067 C   0  0  0  0  0
    2.8105    4.1440   -0.0090 N   0  0  0  0  0
    2.8859   -1.7637    2.8553 H   0  0  0  0  0
    2.6078   -0.1019    3.4036 H   0  0  0  0  0
    4.2450   -0.7861    3.4356 H   0  0  0  0  0
    2.5903   -0.2642    0.9086 H   0  0  0  0  0
    4.2151   -0.9531    0.9369 H   0  0  0  0  0
    5.0891    1.1500    1.9896 H   0  0  0  0  0
    3.4702    1.8381    1.9696 H   0  0  0  0  0
    3.4211    1.6587   -0.5468 H   0  0  0  0  0
    5.0292    0.9472   -0.5179 H   0  0  0  0  0
    8.8528    3.6574    0.0275 H   0  0  0  0  0
    8.5827    5.1747    0.9185 H   0  0  0  0  0
    8.6033    5.1818   -0.8560 H   0  0  0  0  0
    3.7015    7.2159   -0.0040 H   0  0  0  0  0
    1.5279    5.8581   -0.0052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
1-Methyl-3-butylxanthine

>  <PubChem CID>
169316

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

>  <IUPAC Name>
3-butyl-1-methyl-7H-purine-2,6-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)C)NC=N2

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)C)NC=N2

>  <InChI Std. ID>
InChI=1S/C10H14N4O2/c1-3-4-5-14-8-7(11-6-12-8)9(15)13(2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)

>  <InChI Key>
KYWKJKVQLGANBH-UHFFFAOYSA-N

