
 CHEMBL1767415

 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.0784   -7.2428   -4.2181 C   0  0  0  0  0
   -2.3971   -6.3449   -3.5042 C   0  0  0  0  0
   -3.0069   -5.2559   -2.9016 N   0  0  0  0  0
   -4.3617   -5.1155   -3.1385 C   0  0  0  0  0
   -5.1117   -5.9448   -3.7936 N   0  0  0  0  0
   -4.5438   -7.0708   -4.3467 C   0  0  0  0  0
   -5.1840   -7.9202   -4.9570 O   0  0  0  0  0
   -4.9733   -4.0086   -2.6255 N   0  0  0  0  0
   -2.2530   -4.2812   -2.0881 C   0  0  0  0  0
   -2.5589   -4.3283   -0.5796 C   0  0  0  0  0
   -1.5304   -5.3197   -0.0785 C   0  0  0  0  0
   -0.3198   -5.0078   -0.9479 C   0  0  0  0  0
   -0.8276   -4.4803   -2.2009 O   0  0  0  0  0
    0.6534   -3.9933   -0.3471 C   0  0  0  0  0
    1.7439   -3.8432   -1.2475 O   0  0  0  0  0
    2.8924   -2.7941   -0.8660 P   0  0  0  0  0
    2.3848   -1.4868   -0.3570 O   0  0  0  0  0
    3.7318   -3.5916    0.2360 O   0  0  0  0  0
    3.8225   -2.7423   -2.1458 O   0  0  0  0  0
    5.1541   -1.9086   -2.2647 P   0  0  0  0  0
    6.2826   -2.2479   -1.3534 O   0  0  0  0  0
    5.6034   -2.1219   -3.7901 O   0  0  0  0  0
    4.7585   -0.3703   -2.3270 O   0  0  0  0  0
   -1.3032   -5.1769    1.3173 O   0  0  0  0  0
   -3.8601   -4.7019   -0.1431 O   0  0  0  0  0
   -2.6268   -8.0935   -4.7088 H   0  0  0  0  0
   -1.3214   -6.4335   -3.3886 H   0  0  0  0  0
   -4.6277   -3.1567   -3.0602 H   0  0  0  0  0
   -5.9640   -4.0699   -2.8734 H   0  0  0  0  0
   -2.4495   -3.2760   -2.4782 H   0  0  0  0  0
   -2.3538   -3.3437   -0.1402 H   0  0  0  0  0
   -1.8748   -6.3469   -0.2546 H   0  0  0  0  0
    0.2286   -5.9263   -1.1852 H   0  0  0  0  0
    1.0385   -4.3339    0.6188 H   0  0  0  0  0
    0.1696   -3.0188   -0.2253 H   0  0  0  0  0
    3.6467   -3.1779    1.1154 H   0  0  0  0  0
    6.4473   -2.6155   -3.8114 H   0  0  0  0  0
    4.3142   -0.1446   -3.1652 H   0  0  0  0  0
   -2.1836   -5.2575    1.7379 H   0  0  0  0  0
   -4.4947   -4.4178   -0.8342 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  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 36  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 37  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1767415

>  <PubChem CID>
52952392

>  <Formula>
C9H15N3O11P2

>  <Molecular Weight>
403.177000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(2-amino-4-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-4.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CN(C(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C9H15N3O11P2/c10-9-11-5(13)1-2-12(9)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,11,13)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
AFVKBBGGAGNWEE-XVFCMESISA-N

