
 CHEMBL584184

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.9028   -0.6319    1.0448 C   0  0  0  0  0
    1.7111    0.5625    0.4771 C   0  0  0  0  0
    1.0674    1.5869    1.1382 N   0  0  0  0  0
    0.6100    1.4469    2.4455 C   0  0  0  0  0
    0.0610    2.3411    3.0851 O   0  0  0  0  0
    0.8082    0.2138    3.0098 N   0  0  0  0  0
    1.4118   -0.8544    2.4130 C   0  0  0  0  0
    1.5485   -1.9400    2.9637 O   0  0  0  0  0
    0.8728    2.8695    0.4627 C   0  0  0  0  0
    2.0090    3.8533    0.7569 C   0  0  0  0  0
    1.8692    5.1728   -0.0084 C   0  0  0  0  0
    0.6464    5.9882    0.4142 C   0  0  0  0  0
    0.5320    7.2892   -0.3755 C   0  0  0  0  0
   -0.8370    8.3268    0.1130 P   0  0  0  0  0
   -0.9585    9.6444   -0.5877 O   0  0  0  0  0
   -2.1387    7.4099   -0.1207 O   0  0  0  0  0
   -0.7976    8.4223    1.6992 O   0  0  0  0  0
    0.1705    9.3460    2.5523 P   0  0  0  0  0
    0.0328    9.2183    4.0318 O   0  0  0  0  0
    1.6277    8.8414    2.1081 O   0  0  0  0  0
    0.0940   10.8161    1.9631 O   0  0  0  0  0
   -1.2243   11.6857    2.0721 P   0  0  0  0  0
   -2.5200   11.0077    1.7908 O   0  0  0  0  0
   -1.1561   12.3539    3.5184 O   0  0  0  0  0
   -0.9422   12.9429    1.1287 O   0  0  0  0  0
    2.3991   -1.4536    0.5487 H   0  0  0  0  0
    2.0575    0.7602   -0.5327 H   0  0  0  0  0
    0.4696    0.0886    3.9505 H   0  0  0  0  0
   -0.0839    3.2846    0.7972 H   0  0  0  0  0
    0.7837    2.6971   -0.6169 H   0  0  0  0  0
    2.9654    3.3920    0.4797 H   0  0  0  0  0
    2.0654    4.0531    1.8340 H   0  0  0  0  0
    1.8278    4.9686   -1.0850 H   0  0  0  0  0
    2.7731    5.7701    0.1656 H   0  0  0  0  0
    0.7079    6.2093    1.4857 H   0  0  0  0  0
   -0.2727    5.4133    0.2658 H   0  0  0  0  0
    0.4193    7.0583   -1.4411 H   0  0  0  0  0
    1.4583    7.8644   -0.2782 H   0  0  0  0  0
   -2.9656    7.9058    0.0420 H   0  0  0  0  0
    2.1592    8.6576    2.9067 H   0  0  0  0  0
   -2.0038   12.7681    3.7593 H   0  0  0  0  0
   -1.0798   12.7123    0.1894 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL584184

>  <PubChem CID>
45481635

>  <Formula>
C9H17N2O11P3

>  <Molecular Weight>
422.159000

>  <IUPAC Name>
5-(2,4-dioxopyrimidin-1-yl)pentyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)CCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)CCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C9H17N2O11P3/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-23(14,15)21-25(19,20)22-24(16,17)18/h4,6H,1-3,5,7H2,(H,14,15)(H,19,20)(H,10,12,13)(H2,16,17,18)

>  <InChI Key>
KIDOXWQUUCRMFM-UHFFFAOYSA-N

