
 CHEMBL1084296

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.0263    4.6515    5.8434 C   0  0  0  0  0
    4.8230    5.2278    6.6052 C   0  0  0  0  0
    3.7501    4.1541    6.8380 C   0  0  0  0  0
    5.3072    5.7435    7.9676 C   0  0  0  0  0
    4.2746    6.3850    5.9306 O   0  0  0  0  0
    3.7931    5.9953    4.6810 N   0  0  0  0  0
    4.1565    6.7803    3.6074 C   0  0  0  0  0
    3.4225    6.6617    2.5378 N   0  0  0  0  0
    3.7884    7.2940    1.3754 C   0  0  0  0  0
    3.0894    7.2100    0.3680 O   0  0  0  0  0
    4.9821    8.0147    1.3585 N   0  0  0  0  0
    5.6959    8.2424    2.5113 C   0  0  0  0  0
    5.3314    7.6830    3.6627 C   0  0  0  0  0
    5.4766    8.4250    0.0527 C   0  0  0  0  0
    4.8353    9.6911   -0.5324 C   0  0  0  0  0
    5.8385   10.0210   -1.6305 C   0  0  0  0  0
    7.1831    9.5849   -1.0023 C   0  0  0  0  0
    6.8903    8.7025    0.1061 O   0  0  0  0  0
    8.1800    8.8656   -1.9127 C   0  0  0  0  0
    7.6200    7.6505   -2.3894 O   0  0  0  0  0
    8.5503    6.5862   -3.1405 P   0  0  0  0  0
    7.8420    5.4277   -3.7559 O   0  0  0  0  0
    9.2363    7.4846   -4.2831 O   0  0  0  0  0
    9.7703    6.2520   -2.1855 O   0  0  0  0  0
    9.7615    5.0311   -1.1796 P   0  0  0  0  0
    8.6354    4.9379   -0.2143 O   0  0  0  0  0
    9.9754    3.7204   -2.0605 O   0  0  0  0  0
   11.1706    5.1352   -0.4292 O   0  0  0  0  0
    5.4660    9.3167   -2.8125 O   0  0  0  0  0
    4.7999   10.7719    0.4131 O   0  0  0  0  0
    6.7699    5.4303    5.6410 H   0  0  0  0  0
    5.7299    4.2389    4.8728 H   0  0  0  0  0
    6.5106    3.8489    6.4105 H   0  0  0  0  0
    3.4137    3.7095    5.8949 H   0  0  0  0  0
    2.8644    4.5867    7.3164 H   0  0  0  0  0
    4.1271    3.3422    7.4691 H   0  0  0  0  0
    6.0464    6.5431    7.8416 H   0  0  0  0  0
    5.7597    4.9456    8.5663 H   0  0  0  0  0
    4.4770    6.1751    8.5383 H   0  0  0  0  0
    2.8203    5.6995    4.6547 H   0  0  0  0  0
    6.5733    8.8777    2.4475 H   0  0  0  0  0
    5.8654    7.8253    4.5903 H   0  0  0  0  0
    5.3473    7.5843   -0.6426 H   0  0  0  0  0
    3.8203    9.5181   -0.9030 H   0  0  0  0  0
    5.8593   11.0881   -1.8763 H   0  0  0  0  0
    7.6697   10.4639   -0.5627 H   0  0  0  0  0
    9.0842    8.6299   -1.3416 H   0  0  0  0  0
    8.4505    9.5011   -2.7611 H   0  0  0  0  0
    9.3873    6.9308   -5.0728 H   0  0  0  0  0
    9.6810    2.9205   -1.5883 H   0  0  0  0  0
   11.0908    5.6375    0.4016 H   0  0  0  0  0
    6.1678    9.4199   -3.4772 H   0  0  0  0  0
    4.2226   10.4688    1.1381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
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 13 42  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
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 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  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 49  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084296

>  <PubChem CID>
46831386

>  <Formula>
C13H23N3O12P2

>  <Molecular Weight>
475.284000

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

>  <XlogP>
-3.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)(C)ONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CC(C)(C)ONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C13H23N3O12P2/c1-13(2,3)27-15-8-4-5-16(12(19)14-8)11-10(18)9(17)7(26-11)6-25-30(23,24)28-29(20,21)22/h4-5,7,9-11,17-18H,6H2,1-3H3,(H,23,24)(H,14,15,19)(H2,20,21,22)/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
CHTRDLZHJUNBLO-QCNRFFRDSA-N

