
 BRN 1229021

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9613    0.6800   -1.1365 C   0  0  0  0  0
    2.4735    0.8929   -1.2272 C   0  0  0  0  0
    2.7815    1.9484   -2.2917 C   0  0  0  0  0
    3.0317    1.2701    0.1610 C   0  0  0  0  0
    4.4845    1.4264    0.1757 N   0  0  0  0  0
    5.3088    0.3267    0.2311 C   0  0  0  0  0
    6.6650    0.4374    0.1541 C   0  0  0  0  0
    7.3307    1.6878    0.0374 C   0  0  0  0  0
    8.5510    1.7998   -0.0236 O   0  0  0  0  0
    6.4525    2.7766    0.0026 N   0  0  0  0  0
    5.0498    2.6992    0.0541 C   0  0  0  0  0
    4.3479    3.7117   -0.0152 O   0  0  0  0  0
    7.0644    4.0830   -0.1465 C   0  0  0  0  0
    7.1261   -0.8503    0.1776 N   0  0  0  0  0
    6.0277   -1.6614    0.3271 C   0  0  0  0  0
    4.9080   -0.9688    0.3527 N   0  0  0  0  0
    8.4960   -1.3158    0.0458 C   0  0  0  0  0
    8.8095   -1.6578   -1.3898 C   0  0  0  0  0
    9.3052   -0.6798   -2.2647 C   0  0  0  0  0
    9.5435   -0.9819   -3.6062 C   0  0  0  0  0
    9.2921   -2.2642   -4.0883 C   0  0  0  0  0
    8.8060   -3.2472   -3.2291 C   0  0  0  0  0
    8.5650   -2.9472   -1.8873 C   0  0  0  0  0
    0.7213   -0.1087   -0.4161 H   0  0  0  0  0
    0.5511    0.3813   -2.1072 H   0  0  0  0  0
    0.4499    1.5961   -0.8213 H   0  0  0  0  0
    2.9283   -0.0516   -1.5515 H   0  0  0  0  0
    2.4054    2.9335   -1.9963 H   0  0  0  0  0
    2.3174    1.6836   -3.2479 H   0  0  0  0  0
    3.8586    2.0304   -2.4686 H   0  0  0  0  0
    2.7651    0.4997    0.8960 H   0  0  0  0  0
    2.5627    2.1985    0.5087 H   0  0  0  0  0
    6.3409    4.8999   -0.0940 H   0  0  0  0  0
    7.5728    4.1216   -1.1158 H   0  0  0  0  0
    7.8128    4.2227    0.6402 H   0  0  0  0  0
    6.1013   -2.7396    0.3940 H   0  0  0  0  0
    8.6125   -2.1965    0.6891 H   0  0  0  0  0
    9.1763   -0.5537    0.4373 H   0  0  0  0  0
    9.5053    0.3298   -1.9104 H   0  0  0  0  0
    9.9205   -0.2131   -4.2760 H   0  0  0  0  0
    9.4726   -2.4964   -5.1346 H   0  0  0  0  0
    8.6077   -4.2471   -3.6069 H   0  0  0  0  0
    8.1767   -3.7280   -1.2372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  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 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
BRN 1229021

>  <PubChem CID>
3041753

>  <Formula>
C17H20N4O2

>  <Molecular Weight>
312.373000

>  <IUPAC Name>
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3

>  <InChI Key>
GNMXTSLAYORZNW-UHFFFAOYSA-N

