
 8-Phenyltheophylline

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.0291    0.2034    0.1735 C   0  0  0  0  0
    2.4738    0.0874    0.0905 N   0  0  0  0  0
    3.2526    1.2179    0.0460 C   0  0  0  0  0
    4.6036    1.1469   -0.0406 C   0  0  0  0  0
    5.3261   -0.0685   -0.0860 C   0  0  0  0  0
    6.5499   -0.1078   -0.1647 O   0  0  0  0  0
    4.4956   -1.1932   -0.0325 N   0  0  0  0  0
    3.0871   -1.1692    0.0483 C   0  0  0  0  0
    2.4267   -2.2111    0.0802 O   0  0  0  0  0
    5.1641   -2.4793   -0.0731 C   0  0  0  0  0
    5.0336    2.4393   -0.0649 N   0  0  0  0  0
    3.9176    3.2525    0.0057 C   0  0  0  0  0
    2.8209    2.5071    0.0829 N   0  0  0  0  0
    3.9638    4.7189    0.0194 C   0  0  0  0  0
    5.1024    5.4405   -0.3706 C   0  0  0  0  0
    5.1058    6.8390   -0.3398 C   0  0  0  0  0
    3.9730    7.5330    0.0790 C   0  0  0  0  0
    2.8331    6.8318    0.4628 C   0  0  0  0  0
    2.8292    5.4354    0.4297 C   0  0  0  0  0
    0.5424   -0.7746    0.2083 H   0  0  0  0  0
    0.6640    0.7444   -0.7050 H   0  0  0  0  0
    0.7665    0.7570    1.0805 H   0  0  0  0  0
    4.4712   -3.3212   -0.0104 H   0  0  0  0  0
    5.8703   -2.5383    0.7615 H   0  0  0  0  0
    5.7303   -2.5534   -1.0072 H   0  0  0  0  0
    5.9969    2.7410   -0.1064 H   0  0  0  0  0
    5.9995    4.9373   -0.7195 H   0  0  0  0  0
    5.9924    7.3872   -0.6482 H   0  0  0  0  0
    3.9763    8.6200    0.1016 H   0  0  0  0  0
    1.9449    7.3680    0.7863 H   0  0  0  0  0
    1.9299    4.9003    0.7304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
8-Phenyltheophylline

>  <PubChem CID>
1922

>  <Formula>
C13H12N4O2

>  <Molecular Weight>
256.265000

>  <IUPAC Name>
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)

>  <InChI Key>
PJFMAVHETLRJHJ-UHFFFAOYSA-N

