
 CHEMBL152488

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9891    1.2149   -1.6230 C   0  0  0  0  0
    2.5072    1.2196   -1.5533 C   0  0  0  0  0
    3.0014    1.1957   -0.1051 C   0  0  0  0  0
    4.4592    1.2154   -0.0355 N   0  0  0  0  0
    5.1126   -0.0154   -0.0555 C   0  0  0  0  0
    4.5535   -1.1054   -0.1262 O   0  0  0  0  0
    6.5210    0.1091    0.0032 C   0  0  0  0  0
    7.1929    1.2941    0.0512 C   0  0  0  0  0
    8.5421    1.0624    0.0862 N   0  0  0  0  0
    8.6924   -0.2497    0.0630 C   0  0  0  0  0
    7.4678   -0.8714    0.0136 N   0  0  0  0  0
    9.9667   -1.0221    0.0950 C   0  0  0  0  0
   11.1596   -0.2638   -0.4817 C   0  0  0  0  0
   12.3443   -1.0499    0.0565 C   0  0  0  0  0
   11.9424   -1.4062    1.4832 C   0  0  0  0  0
   10.4128   -1.3645    1.5195 C   0  0  0  0  0
    6.5052    2.4988    0.0330 N   0  0  0  0  0
    5.0931    2.4758   -0.0403 C   0  0  0  0  0
    4.4227    3.5138   -0.1078 O   0  0  0  0  0
    7.1752    3.7176    0.0612 C   0  0  0  0  0
    8.4829    3.9830    0.2091 C   0  0  0  0  0
    9.0456    5.3736    0.1991 C   0  0  0  0  0
    9.5031    5.9564    2.1919 I   0  0  0  0  0
    0.6577    1.2296   -2.6659 H   0  0  0  0  0
    0.5712    2.0936   -1.1214 H   0  0  0  0  0
    0.5773    0.3190   -1.1479 H   0  0  0  0  0
    2.8894    2.1094   -2.0671 H   0  0  0  0  0
    2.8975    0.3509   -2.0966 H   0  0  0  0  0
    2.6258    0.2974    0.3995 H   0  0  0  0  0
    2.5981    2.0556    0.4427 H   0  0  0  0  0
    7.2931   -1.8681   -0.0132 H   0  0  0  0  0
    9.8408   -1.9553   -0.4717 H   0  0  0  0  0
   11.2004    0.7703   -0.1172 H   0  0  0  0  0
   11.1459   -0.2349   -1.5758 H   0  0  0  0  0
   12.4846   -1.9656   -0.5303 H   0  0  0  0  0
   13.2768   -0.4794    0.0181 H   0  0  0  0  0
   12.3298   -2.3886    1.7717 H   0  0  0  0  0
   12.3494   -0.6728    2.1887 H   0  0  0  0  0
    9.9947   -2.3242    1.8435 H   0  0  0  0  0
   10.0830   -0.6107    2.2455 H   0  0  0  0  0
    6.5070    4.5748   -0.0328 H   0  0  0  0  0
    9.2181    3.1951    0.3294 H   0  0  0  0  0
    8.3407    6.0834   -0.2489 H   0  0  0  0  0
    9.9476    5.3907   -0.4222 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 18  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 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 31  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL152488

>  <PubChem CID>
44368268

>  <Formula>
C16H21IN4O2

>  <Molecular Weight>
428.274000

>  <IUPAC Name>
8-cyclopentyl-3-[(E)-3-iodoprop-1-enyl]-1-propyl-7H-purine-2,6-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)C=CCI

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)/C=C/CI

>  <InChI Std. ID>
InChI=1S/C16H21IN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h5,10-11H,2-4,6-9H2,1H3,(H,18,19)/b10-5+

>  <InChI Key>
AWIABVJVRSUEBQ-BJMVGYQFSA-N

