
 Xanthine amine congener

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.7848    0.6040    0.2115 C   0  0  0  0  0
    2.2928    0.5338    0.3845 C   0  0  0  0  0
    3.0272    1.2758   -0.7377 C   0  0  0  0  0
    4.4765    1.2221   -0.5678 N   0  0  0  0  0
    5.2105    2.3445   -0.2724 C   0  0  0  0  0
    6.5585    2.2830   -0.1105 C   0  0  0  0  0
    7.3113    1.0825   -0.1774 C   0  0  0  0  0
    8.5219    1.0635    0.0087 O   0  0  0  0  0
    6.5227   -0.0311   -0.4837 N   0  0  0  0  0
    5.1429    0.0081   -0.7731 C   0  0  0  0  0
    4.5449   -0.9898   -1.1849 O   0  0  0  0  0
    7.1846   -1.3295   -0.5872 C   0  0  0  0  0
    6.7613   -2.3199    0.5064 C   0  0  0  0  0
    7.1121   -1.8525    1.9102 C   0  0  0  0  0
    6.9557    3.5685    0.1015 N   0  0  0  0  0
    5.8336    4.3713    0.0330 C   0  0  0  0  0
    4.7531    3.6207   -0.1450 N   0  0  0  0  0
    5.8615    5.8332    0.1379 C   0  0  0  0  0
    6.9864    6.5798   -0.2338 C   0  0  0  0  0
    6.9702    7.9764   -0.1514 C   0  0  0  0  0
    5.8412    8.6506    0.3151 C   0  0  0  0  0
    4.7070    7.9217    0.6639 C   0  0  0  0  0
    4.7214    6.5222    0.5775 C   0  0  0  0  0
    5.9394   10.0118    0.3070 O   0  0  0  0  0
    5.1823   10.7384    1.2723 C   0  0  0  0  0
    4.1386   11.6510    0.6272 C   0  0  0  0  0
    3.6875   12.6362    1.2060 O   0  0  0  0  0
    3.7260   11.2545   -0.6271 N   0  0  0  0  0
    2.7999   12.0673   -1.3962 C   0  0  0  0  0
    2.4212   11.4276   -2.7389 C   0  0  0  0  0
    1.7893   10.1179   -2.5788 N   0  0  0  0  0
    0.2875    0.0195    0.9922 H   0  0  0  0  0
    0.4811    0.1993   -0.7592 H   0  0  0  0  0
    0.4305    1.6368    0.2820 H   0  0  0  0  0
    2.5926   -0.5201    0.4062 H   0  0  0  0  0
    2.5707    0.9564    1.3571 H   0  0  0  0  0
    2.6931    2.3192   -0.7752 H   0  0  0  0  0
    2.7818    0.8227   -1.7059 H   0  0  0  0  0
    8.2737   -1.2124   -0.5649 H   0  0  0  0  0
    6.9346   -1.7568   -1.5663 H   0  0  0  0  0
    7.2567   -3.2799    0.3190 H   0  0  0  0  0
    5.6839   -2.5126    0.4601 H   0  0  0  0  0
    8.1902   -1.6983    2.0145 H   0  0  0  0  0
    6.8043   -2.6063    2.6425 H   0  0  0  0  0
    6.6008   -0.9180    2.1606 H   0  0  0  0  0
    7.9069    3.8764    0.2612 H   0  0  0  0  0
    7.8801    6.0996   -0.6235 H   0  0  0  0  0
    7.8468    8.5432   -0.4586 H   0  0  0  0  0
    3.7882    8.4067    0.9810 H   0  0  0  0  0
    3.8255    5.9643    0.8476 H   0  0  0  0  0
    5.8921   11.3873    1.7979 H   0  0  0  0  0
    4.6946   10.1149    2.0287 H   0  0  0  0  0
    4.3186   10.5859   -1.1073 H   0  0  0  0  0
    3.2751   13.0392   -1.5702 H   0  0  0  0  0
    1.9072   12.2412   -0.7839 H   0  0  0  0  0
    3.3201   11.3114   -3.3549 H   0  0  0  0  0
    1.7346   12.0910   -3.2749 H   0  0  0  0  0
    2.4032    9.5004   -2.0502 H   0  0  0  0  0
    1.6519    9.6889   -3.4926 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
Xanthine amine congener

>  <PubChem CID>
5697

>  <Formula>
C21H28N6O4

>  <Molecular Weight>
428.493000

>  <IUPAC Name>
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN

>  <InChI Std. ID>
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)

>  <InChI Key>
FIQGIOAELHTLHM-UHFFFAOYSA-N

