
 Theobromine, 1-propyl-

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.9656    1.3017    2.3124 C   0  0  0  0  0
    3.4663    1.3218    2.0728 C   0  0  0  0  0
    3.7951    1.3703    0.5785 C   0  0  0  0  0
    5.2357    1.3433    0.3458 N   0  0  0  0  0
    5.9027    2.5743    0.3213 C   0  0  0  0  0
    5.3520    3.6613    0.4646 O   0  0  0  0  0
    7.3032    2.4402    0.1230 C   0  0  0  0  0
    7.9252    1.2368   -0.0127 C   0  0  0  0  0
    9.2698    1.3747   -0.1817 N   0  0  0  0  0
    9.4725    2.6769   -0.1504 C   0  0  0  0  0
    8.3025    3.3660    0.0318 N   0  0  0  0  0
    8.1625    4.7976    0.1129 C   0  0  0  0  0
    7.2302    0.0531    0.0335 N   0  0  0  0  0
    5.8510    0.0772    0.2467 C   0  0  0  0  0
    5.1941   -0.9630    0.3512 O   0  0  0  0  0
    7.9351   -1.2102   -0.0836 C   0  0  0  0  0
    1.7532    1.2761    3.3858 H   0  0  0  0  0
    1.5080    0.4185    1.8551 H   0  0  0  0  0
    1.4887    2.1929    1.8924 H   0  0  0  0  0
    3.9157    0.4320    2.5294 H   0  0  0  0  0
    3.9030    2.1900    2.5803 H   0  0  0  0  0
    3.3712    2.2796    0.1360 H   0  0  0  0  0
    3.3269    0.5222    0.0650 H   0  0  0  0  0
   10.4336    3.1654   -0.2526 H   0  0  0  0  0
    9.1448    5.2663    0.0119 H   0  0  0  0  0
    7.7320    5.0513    1.0848 H   0  0  0  0  0
    7.5108    5.1297   -0.6991 H   0  0  0  0  0
    7.2446   -2.0528   -0.1752 H   0  0  0  0  0
    8.5499   -1.3550    0.8102 H   0  0  0  0  0
    8.5755   -1.1892   -0.9712 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 14  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
Theobromine, 1-propyl-

>  <PubChem CID>
96448

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

>  <IUPAC Name>
3,7-dimethyl-1-propylpurine-2,6-dione

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

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

>  <InChI Key>
XJKSERUTELYNMR-UHFFFAOYSA-N

