
 CHEMBL521487

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.9180   -4.8394    1.2929 C   0  0  0  0  0
    3.7442   -3.5553    0.4869 C   0  0  0  0  0
    4.2300   -2.2930    1.2018 C   0  0  0  0  0
    4.4685   -1.3201    0.0399 C   0  0  0  0  0
    4.8282   -2.1043   -1.1148 O   0  0  0  0  0
    4.6153   -3.5020   -0.7981 C   0  0  0  0  0
    4.0508   -4.1949   -1.9607 N   0  0  0  0  0
    3.2275   -3.5332   -2.8546 C   0  0  0  0  0
    2.6829   -4.1434   -3.9081 C   0  0  0  0  0
    2.9602   -5.5712   -4.1186 C   0  0  0  0  0
    2.4935   -6.1713   -5.0797 O   0  0  0  0  0
    3.7543   -6.1630   -3.1808 N   0  0  0  0  0
    4.3204   -5.5478   -2.0951 C   0  0  0  0  0
    5.0181   -6.1952   -1.3195 O   0  0  0  0  0
    3.2504   -0.4695   -0.3170 C   0  0  0  0  0
    2.8344    0.2878    0.8044 O   0  0  0  0  0
    1.5498    1.2222    0.6004 P   0  0  0  0  0
    1.5676    2.0751   -0.6223 O   0  0  0  0  0
    0.3560    0.1515    0.5306 O   0  0  0  0  0
    1.2956    1.9563    1.9783 O   0  0  0  0  0
    2.3252    2.9497    2.6560 P   0  0  0  0  0
    3.7281    2.4636    2.7918 O   0  0  0  0  0
    2.2775    4.2504    1.7190 O   0  0  0  0  0
    1.6507    3.4785    3.9923 O   0  0  0  0  0
    1.3287    2.5530    5.2324 P   0  0  0  0  0
    2.4568    1.8610    5.9079 O   0  0  0  0  0
    0.5315    3.5235    6.2226 O   0  0  0  0  0
    0.1556    1.5804    4.7613 O   0  0  0  0  0
    5.4611   -2.5466    1.8873 O   0  0  0  0  0
    2.3411   -3.3960    0.1914 O   0  0  0  0  0
    4.9718   -5.0871    1.4564 H   0  0  0  0  0
    3.4343   -5.6844    0.7938 H   0  0  0  0  0
    3.4355   -4.7448    2.2730 H   0  0  0  0  0
    3.5109   -1.9148    1.9354 H   0  0  0  0  0
    5.3102   -0.6561    0.2678 H   0  0  0  0  0
    5.6123   -3.9114   -0.5934 H   0  0  0  0  0
    3.0360   -2.4801   -2.6721 H   0  0  0  0  0
    2.0423   -3.6422   -4.6201 H   0  0  0  0  0
    3.9535   -7.1439   -3.3004 H   0  0  0  0  0
    2.4204   -1.0817   -0.6805 H   0  0  0  0  0
    3.5143    0.2096   -1.1366 H   0  0  0  0  0
   -0.2546    0.3736   -0.1958 H   0  0  0  0  0
    3.1746    4.5393    1.4730 H   0  0  0  0  0
    1.1383    4.0151    6.8068 H   0  0  0  0  0
   -0.1080    0.9717    5.4737 H   0  0  0  0  0
    5.7317   -1.7146    2.3194 H   0  0  0  0  0
    1.8438   -3.5723    1.0119 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  6  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
 21 24  1  0  0  0
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 21 22  2  0  0  0
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 24 25  1  0  0  0
 25 28  1  0  0  0
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 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521487

>  <PubChem CID>
44586007

>  <Formula>
C10H17N2O15P3

>  <Molecular Weight>
498.166000

>  <IUPAC Name>
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1

>  <InChI Key>
JPNBLHSBLCCTEO-VPCXQMTMSA-N

