
 CHEMBL424433

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.1805   -1.0225   -1.0508 C   0  0  0  0  0
    5.4330   -0.9480   -0.1679 C   0  0  0  0  0
    5.1244   -1.3001    1.2919 C   0  0  0  0  0
    6.4650   -1.9491   -0.7086 C   0  0  0  0  0
    6.0821    0.3485   -0.2524 O   0  0  0  0  0
    5.4047    1.4644    0.1028 C   0  0  0  0  0
    4.2428    1.5397    0.4677 O   0  0  0  0  0
    6.3093    2.6233   -0.0129 C   0  0  0  0  0
    5.7773    3.8521    0.0744 C   0  0  0  0  0
    6.6048    5.0030    0.0349 C   0  0  0  0  0
    7.9260    5.0676   -0.0486 N   0  0  0  0  0
    8.2274    6.3927   -0.0494 C   0  0  0  0  0
    7.1119    7.1654    0.0189 C   0  0  0  0  0
    6.0653    6.2815    0.1017 N   0  0  0  0  0
    4.6777    6.6656    0.2329 C   0  0  0  0  0
    7.1573    8.5873    0.0058 C   0  0  0  0  0
    6.1535    9.2945    0.0254 O   0  0  0  0  0
    8.4605    9.0948   -0.0385 N   0  0  0  0  0
    9.6376    8.3254   -0.1006 C   0  0  0  0  0
   10.7513    8.8553   -0.1455 O   0  0  0  0  0
    9.4882    6.9366   -0.1108 N   0  0  0  0  0
   10.6521    6.0709   -0.1665 C   0  0  0  0  0
    8.5788   10.5404   -0.0356 C   0  0  0  0  0
    4.4014   -0.6829   -2.0689 H   0  0  0  0  0
    3.3717   -0.3883   -0.6765 H   0  0  0  0  0
    3.7900   -2.0448   -1.1009 H   0  0  0  0  0
    4.3627   -0.6401    1.7182 H   0  0  0  0  0
    6.0190   -1.1873    1.9150 H   0  0  0  0  0
    4.7615   -2.3290    1.3871 H   0  0  0  0  0
    6.7186   -1.7219   -1.7506 H   0  0  0  0  0
    6.0940   -2.9786   -0.6613 H   0  0  0  0  0
    7.4012   -1.8914   -0.1417 H   0  0  0  0  0
    7.3692    2.4401   -0.1402 H   0  0  0  0  0
    4.7030    3.9495    0.1887 H   0  0  0  0  0
    4.1042    5.8779    0.7221 H   0  0  0  0  0
    4.2833    6.8642   -0.7665 H   0  0  0  0  0
    4.6056    7.5565    0.8604 H   0  0  0  0  0
   11.5838    6.6407   -0.2140 H   0  0  0  0  0
   10.5845    5.4371   -1.0562 H   0  0  0  0  0
   10.6730    5.4437    0.7305 H   0  0  0  0  0
    9.6159   10.8834   -0.0299 H   0  0  0  0  0
    8.0703   10.9377    0.8493 H   0  0  0  0  0
    8.0780   10.9368   -0.9251 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424433

>  <PubChem CID>
44322635

>  <Formula>
C15H20N4O4

>  <Molecular Weight>
320.349000

>  <IUPAC Name>
tert-butyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)C=CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)/C=C/C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C15H20N4O4/c1-15(2,3)23-10(20)8-7-9-16-12-11(17(9)4)13(21)19(6)14(22)18(12)5/h7-8H,1-6H3/b8-7+

>  <InChI Key>
AJUDZDYYJWKDLW-BQYQJAHWSA-N

