
 CHEMBL1957448

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.0516    0.9179   -0.6942 C   0  0  0  0  0
    0.0955    0.3875    0.3343 C   0  0  0  0  0
    0.8827   -0.5854   -0.5037 C   0  0  0  0  0
   -0.0959   -1.2898   -1.4328 C   0  0  0  0  0
   -1.5373   -0.9439   -0.9287 C   0  0  0  0  0
   -1.3761    0.3085   -0.0201 C   0  0  0  0  0
   -2.3360    0.4039    1.0870 N   0  0  0  0  0
   -2.0435   -0.1213    2.3334 C   0  0  0  0  0
   -2.8954   -0.0549    3.3583 C   0  0  0  0  0
   -4.2059    0.5589    3.1342 C   0  0  0  0  0
   -4.9846    0.7913    4.0572 O   0  0  0  0  0
   -4.5001    0.8669    1.8386 N   0  0  0  0  0
   -3.6099    0.8685    0.7935 C   0  0  0  0  0
   -3.9688    1.3180   -0.2964 O   0  0  0  0  0
   -2.2081   -2.0305   -0.2880 O   0  0  0  0  0
    0.1128   -2.6880   -1.5363 O   0  0  0  0  0
    2.1417   -1.2613    0.0160 C   0  0  0  0  0
    2.0683   -2.6324    0.6677 C   0  0  0  0  0
    0.8232   -2.8219    2.0156 P   0  0  0  0  0
   -0.4783   -2.8251    1.2197 O   0  0  0  0  0
    1.1901   -4.1561    2.6428 O   0  0  0  0  0
    1.0397   -1.5972    2.8898 O   0  0  0  0  0
    0.6625    1.3763   -1.5947 H   0  0  0  0  0
    1.9524    1.3938   -0.3215 H   0  0  0  0  0
    0.3476    0.4941    1.3784 H   0  0  0  0  0
    0.0361   -0.8681   -2.4374 H   0  0  0  0  0
   -2.1662   -0.6911   -1.7900 H   0  0  0  0  0
   -1.5638    1.1835   -0.6593 H   0  0  0  0  0
   -1.0844   -0.6159    2.4692 H   0  0  0  0  0
   -2.6513   -0.4549    4.3316 H   0  0  0  0  0
   -5.4049    1.2572    1.6499 H   0  0  0  0  0
   -1.5867   -2.3397    0.4467 H   0  0  0  0  0
   -0.1448   -3.0206   -0.6330 H   0  0  0  0  0
    2.6101   -0.5933    0.7524 H   0  0  0  0  0
    2.8524   -1.3232   -0.8182 H   0  0  0  0  0
    3.0451   -2.8602    1.1116 H   0  0  0  0  0
    1.8878   -3.4201   -0.0698 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
M  CHG  2  21  -1  22  -1
M  END

>  <Chemical Name>
CHEMBL1957448

>  <PubChem CID>
91930227

>  <Formula>
C12H15N2O7P-2

>  <Molecular Weight>
330.233000

>  <IUPAC Name>
1-[(1S,2R,3S,4R,5S)-2,3-dihydroxy-1-(2-phosphonatoethyl)-4-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2C1(C(C(C2N3C=CC(=O)NC3=O)O)O)CCP(=O)([O-])[O-]

>  <Isomeric SMILES>
C1[C@H]2[C@@]1([C@H]([C@H]([C@@H]2N3C=CC(=O)NC3=O)O)O)CCP(=O)([O-])[O-]

>  <InChI Std. ID>
InChI=1S/C12H17N2O7P/c15-7-1-3-14(11(18)13-7)8-6-5-12(6,10(17)9(8)16)2-4-22(19,20)21/h1,3,6,8-10,16-17H,2,4-5H2,(H,13,15,18)(H2,19,20,21)/p-2/t6-,8-,9+,10+,12-/m1/s1

>  <InChI Key>
FUFOHGCOOQKEEN-PHXRMZQKSA-L

