
 CHEMBL1767416

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.4474   -2.3692    1.5236 C   0  0  0  0  0
    2.7182   -2.4074    2.2230 N   0  0  0  0  0
    2.8259   -1.9661    3.5130 C   0  0  0  0  0
    1.7553   -1.8403    4.2415 N   0  0  0  0  0
    1.8430   -1.4188    5.5436 C   0  0  0  0  0
    0.8869   -1.3690    6.3107 O   0  0  0  0  0
    3.1692   -0.9991    6.0437 C   0  0  0  0  0
    4.2230   -1.1797    5.2469 C   0  0  0  0  0
    4.1168   -1.7067    3.9681 N   0  0  0  0  0
    5.3583   -2.0432    3.2464 C   0  0  0  0  0
    5.8654   -3.4620    3.5724 C   0  0  0  0  0
    6.8197   -3.7017    2.4121 C   0  0  0  0  0
    6.0810   -3.0025    1.2555 C   0  0  0  0  0
    5.2532   -1.9523    1.8139 O   0  0  0  0  0
    6.9660   -2.4048    0.1688 C   0  0  0  0  0
    7.8520   -3.3815   -0.3463 O   0  0  0  0  0
    8.8603   -2.9531   -1.5201 P   0  0  0  0  0
    9.6033   -4.0806   -2.1516 O   0  0  0  0  0
    7.8839   -2.2744   -2.6010 O   0  0  0  0  0
    9.7243   -1.7425   -0.9866 O   0  0  0  0  0
   10.7703   -1.8453    0.1970 P   0  0  0  0  0
   11.6781   -3.0215    0.2571 O   0  0  0  0  0
   11.5501   -0.4507    0.1295 O   0  0  0  0  0
    9.9163   -1.6097    1.5223 O   0  0  0  0  0
    8.1062   -3.1298    2.6947 O   0  0  0  0  0
    4.8610   -4.4783    3.5369 O   0  0  0  0  0
    1.5567   -2.8348    0.5398 H   0  0  0  0  0
    1.1220   -1.3340    1.3766 H   0  0  0  0  0
    0.6716   -2.9154    2.0693 H   0  0  0  0  0
    3.4908   -2.0982    1.6346 H   0  0  0  0  0
    3.2234   -0.5907    7.0419 H   0  0  0  0  0
    5.2212   -0.9088    5.5759 H   0  0  0  0  0
    6.1375   -1.3157    3.5128 H   0  0  0  0  0
    6.3478   -3.4933    4.5545 H   0  0  0  0  0
    6.9731   -4.7620    2.1841 H   0  0  0  0  0
    5.3934   -3.7273    0.8011 H   0  0  0  0  0
    7.5256   -1.5488    0.5586 H   0  0  0  0  0
    6.3293   -2.0169   -0.6338 H   0  0  0  0  0
    7.9992   -2.7160   -3.4629 H   0  0  0  0  0
   12.2431   -0.4061    0.8106 H   0  0  0  0  0
    9.3983   -2.3902    1.8245 H   0  0  0  0  0
    8.4707   -3.6581    3.4359 H   0  0  0  0  0
    4.0243   -4.0873    3.8571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1767416

>  <PubChem CID>
52952393

>  <Formula>
C10H17N3O11P2

>  <Molecular Weight>
417.204000

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

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CNC1=NC(=O)C=CN1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CNC1=NC(=O)C=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H17N3O11P2/c1-11-10-12-6(14)2-3-13(10)9-8(16)7(15)5(23-9)4-22-26(20,21)24-25(17,18)19/h2-3,5,7-9,15-16H,4H2,1H3,(H,20,21)(H,11,12,14)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
AIHLUFHMTBEKOV-ZOQUXTDFSA-N

