
 CHEMBL582936

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.3170    0.1496    3.2311 C   0  0  0  0  0
    1.4257    1.4522    2.9551 C   0  0  0  0  0
    1.8116    1.9022    1.7089 N   0  0  0  0  0
    2.0742    1.0243    0.6596 C   0  0  0  0  0
    2.3978    1.3778   -0.4710 O   0  0  0  0  0
    1.9552   -0.3078    0.9615 N   0  0  0  0  0
    1.6175   -0.8283    2.1756 C   0  0  0  0  0
    1.5612   -2.0331    2.3949 O   0  0  0  0  0
    1.9488    3.3378    1.4765 C   0  0  0  0  0
    0.6482    3.9786    0.9894 C   0  0  0  0  0
    0.8557    5.4642    0.7250 C   0  0  0  0  0
   -0.5799    6.3714    0.1966 P   0  0  0  0  0
   -0.3587    7.8265   -0.0644 O   0  0  0  0  0
   -1.1063    5.5973   -1.1087 O   0  0  0  0  0
   -1.7479    6.0923    1.2431 O   0  0  0  0  0
   -1.7521    6.6608    2.7339 P   0  0  0  0  0
   -0.5546    6.2747    3.5312 O   0  0  0  0  0
   -1.9150    8.2370    2.5252 O   0  0  0  0  0
   -3.1701    6.2193    3.2907 O   0  0  0  0  0
   -3.6973    6.5196    4.7460 P   0  0  0  0  0
   -2.9721    5.8999    5.8904 O   0  0  0  0  0
   -3.9591    8.0846    4.8598 O   0  0  0  0  0
   -5.2101    5.9949    4.7275 O   0  0  0  0  0
    1.0253   -0.2290    4.2012 H   0  0  0  0  0
    1.2191    2.2008    3.7129 H   0  0  0  0  0
    2.1627   -0.9586    0.2201 H   0  0  0  0  0
    2.7387    3.4995    0.7320 H   0  0  0  0  0
    2.2896    3.8161    2.4022 H   0  0  0  0  0
   -0.1434    3.8397    1.7339 H   0  0  0  0  0
    0.3006    3.4859    0.0741 H   0  0  0  0  0
    1.6242    5.5850   -0.0476 H   0  0  0  0  0
    1.2510    5.9448    1.6265 H   0  0  0  0  0
   -1.8056    6.0869   -1.5844 H   0  0  0  0  0
   -1.0768    8.6864    2.3064 H   0  0  0  0  0
   -4.6650    8.3811    4.2555 H   0  0  0  0  0
   -5.3736    5.4655    5.5328 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  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 26  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL582936

>  <PubChem CID>
45481633

>  <Formula>
C7H13N2O11P3

>  <Molecular Weight>
394.105000

>  <IUPAC Name>
3-(2,4-dioxopyrimidin-1-yl)propyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C7H13N2O11P3/c10-6-2-4-9(7(11)8-6)3-1-5-21(12,13)19-23(17,18)20-22(14,15)16/h2,4H,1,3,5H2,(H,12,13)(H,17,18)(H,8,10,11)(H2,14,15,16)

>  <InChI Key>
FVEMQEVDUBYADN-UHFFFAOYSA-N

