
 1,3-dibenzyl-3,7-dihydro-1h-purine-2,6-dione

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.4626    0.4186    5.0902 C   0  0  0  0  0
    2.3193   -0.1154    4.4985 C   0  0  0  0  0
    2.2361   -0.2237    3.1093 C   0  0  0  0  0
    3.2946    0.2077    2.2970 C   0  0  0  0  0
    4.4437    0.7332    2.9051 C   0  0  0  0  0
    4.5255    0.8406    4.2942 C   0  0  0  0  0
    3.2129    0.0834    0.7916 C   0  0  0  0  0
    3.7308   -1.1884    0.3055 N   0  0  0  0  0
    5.0635   -1.3442    0.0090 C   0  0  0  0  0
    5.5616   -2.5368   -0.4101 C   0  0  0  0  0
    4.7749   -3.7012   -0.5866 C   0  0  0  0  0
    5.2623   -4.7684   -0.9458 O   0  0  0  0  0
    3.4233   -3.4873   -0.3064 N   0  0  0  0  0
    2.8664   -2.2779    0.1606 C   0  0  0  0  0
    1.6649   -2.1856    0.4293 O   0  0  0  0  0
    2.5168   -4.6042   -0.5240 C   0  0  0  0  0
    1.9488   -4.6036   -1.9284 C   0  0  0  0  0
    2.6284   -5.2435   -2.9753 C   0  0  0  0  0
    2.1176   -5.2154   -4.2743 C   0  0  0  0  0
    0.9255   -4.5453   -4.5417 C   0  0  0  0  0
    0.2434   -3.9015   -3.5116 C   0  0  0  0  0
    0.7527   -3.9282   -2.2124 C   0  0  0  0  0
    6.8963   -2.3311   -0.5986 N   0  0  0  0  0
    7.1369   -1.0166   -0.2936 C   0  0  0  0  0
    6.0366   -0.3923    0.0774 N   0  0  0  0  0
    3.5267    0.5022    6.1716 H   0  0  0  0  0
    1.4917   -0.4503    5.1183 H   0  0  0  0  0
    1.3399   -0.6496    2.6613 H   0  0  0  0  0
    5.2850    1.0569    2.2944 H   0  0  0  0  0
    5.4208    1.2510    4.7533 H   0  0  0  0  0
    3.7568    0.9079    0.3129 H   0  0  0  0  0
    2.1688    0.2006    0.4749 H   0  0  0  0  0
    1.6968   -4.5752    0.2040 H   0  0  0  0  0
    3.0370   -5.5537   -0.3446 H   0  0  0  0  0
    3.5641   -5.7667   -2.7860 H   0  0  0  0  0
    2.6524   -5.7145   -5.0783 H   0  0  0  0  0
    0.5292   -4.5221   -5.5534 H   0  0  0  0  0
   -0.6841   -3.3740   -3.7188 H   0  0  0  0  0
    0.2112   -3.4119   -1.4210 H   0  0  0  0  0
    7.5709   -3.0191   -0.9085 H   0  0  0  0  0
    8.1239   -0.5777   -0.3610 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 25  1  0  0  0
  9 10  2  0  0  0
 10 23  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
1,3-dibenzyl-3,7-dihydro-1h-purine-2,6-dione

>  <PubChem CID>
250782

>  <Formula>
C19H16N4O2

>  <Molecular Weight>
332.363000

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

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

>  <InChI Std. ID>
InChI=1S/C19H16N4O2/c24-18-16-17(21-13-20-16)22(11-14-7-3-1-4-8-14)19(25)23(18)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,21)

>  <InChI Key>
NHCLZKKZQJJXER-UHFFFAOYSA-N

