
 CHEMBL574987

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.7812   -0.5228    1.1244 C   0  0  0  0  0
   -0.0661    0.5996    1.0524 C   0  0  0  0  0
    0.2847    1.1677   -0.1554 N   0  0  0  0  0
   -0.1124    0.6144   -1.3707 C   0  0  0  0  0
    0.1506    1.1042   -2.4684 O   0  0  0  0  0
   -0.8394   -0.5458   -1.2779 N   0  0  0  0  0
   -1.2129   -1.1725   -0.1237 C   0  0  0  0  0
   -1.8686   -2.2064   -0.1069 O   0  0  0  0  0
    1.0497    2.4148   -0.1704 C   0  0  0  0  0
    0.1322    3.6397   -0.1830 C   0  0  0  0  0
    0.8978    4.9672   -0.1686 C   0  0  0  0  0
    1.7473    5.2147   -1.4109 C   0  0  0  0  0
    0.9221    5.1791   -2.5612 O   0  0  0  0  0
    1.6674    5.2051   -3.9749 P   0  0  0  0  0
    2.6526    6.3033   -4.1784 O   0  0  0  0  0
    2.2237    3.7244   -4.1646 O   0  0  0  0  0
    0.4848    5.2449   -5.0448 O   0  0  0  0  0
   -1.0674   -0.9880    2.0582 H   0  0  0  0  0
    0.2656    1.1066    1.9551 H   0  0  0  0  0
   -1.1335   -0.9681   -2.1443 H   0  0  0  0  0
    1.6913    2.4112   -1.0583 H   0  0  0  0  0
    1.7141    2.4393    0.7021 H   0  0  0  0  0
   -0.5194    3.6089    0.6995 H   0  0  0  0  0
   -0.5353    3.5998   -1.0524 H   0  0  0  0  0
    1.5325    5.0202    0.7233 H   0  0  0  0  0
    0.1577    5.7732   -0.0881 H   0  0  0  0  0
    2.5435    4.4685   -1.4980 H   0  0  0  0  0
    2.2161    6.2021   -1.3446 H   0  0  0  0  0
    1.4968    3.0720   -4.1728 H   0  0  0  0  0
    0.3195    6.1642   -5.3245 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  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 20  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574987

>  <PubChem CID>
23263379

>  <Formula>
C8H13N2O6P

>  <Molecular Weight>
264.174000

>  <IUPAC Name>
4-(2,4-dioxopyrimidin-1-yl)butyl dihydrogen phosphate

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C8H13N2O6P/c11-7-3-5-10(8(12)9-7)4-1-2-6-16-17(13,14)15/h3,5H,1-2,4,6H2,(H,9,11,12)(H2,13,14,15)

>  <InChI Key>
GBNJFWXZTAZAOD-UHFFFAOYSA-N

