
 MRS-4062

 65 67  0  0  0  0  0  0  0  0999 V2000
    2.3426   -3.8516   -8.2014 C   0  0  0  0  0
    1.6007   -3.2504   -7.1866 C   0  0  0  0  0
    1.8471   -3.5775   -5.8522 C   0  0  0  0  0
    2.8357   -4.5139   -5.5216 C   0  0  0  0  0
    3.5813   -5.1069   -6.5492 C   0  0  0  0  0
    3.3333   -4.7784   -7.8830 C   0  0  0  0  0
    3.1066   -4.8632   -4.0805 C   0  0  0  0  0
    4.1407   -3.9323   -3.4501 C   0  0  0  0  0
    4.4019   -4.3093   -1.9968 C   0  0  0  0  0
    5.3647   -3.3939   -1.4526 O   0  0  0  0  0
    5.6981   -3.8272   -0.1562 N   0  0  0  0  0
    6.8255   -4.6236   -0.1174 C   0  0  0  0  0
    6.7633   -5.7069    0.5955 N   0  0  0  0  0
    7.8362   -6.5632    0.6460 C   0  0  0  0  0
    7.7623   -7.6100    1.2894 O   0  0  0  0  0
    9.0049   -6.2225   -0.0391 N   0  0  0  0  0
    9.0763   -5.0624   -0.7800 C   0  0  0  0  0
    8.0409   -4.2309   -0.8634 C   0  0  0  0  0
   10.1191   -7.1599   -0.0807 C   0  0  0  0  0
   10.8478   -7.5525    1.2301 C   0  0  0  0  0
   11.3016   -8.9756    0.9005 C   0  0  0  0  0
   10.1270   -9.4892    0.0648 C   0  0  0  0  0
    9.7053   -8.3718   -0.7445 O   0  0  0  0  0
   10.4499  -10.6756   -0.8360 C   0  0  0  0  0
   11.0257  -11.7394   -0.0951 O   0  0  0  0  0
   12.4117  -12.3515   -0.6451 P   0  0  0  0  0
   12.5631  -12.3454   -2.1259 O   0  0  0  0  0
   13.4813  -11.4532    0.1439 O   0  0  0  0  0
   12.5074  -13.7307    0.1298 O   0  0  0  0  0
   13.5205  -14.8962   -0.2362 P   0  0  0  0  0
   13.1686  -15.6705   -1.4597 O   0  0  0  0  0
   14.9406  -14.1621   -0.2790 O   0  0  0  0  0
   13.5994  -15.7534    1.0998 O   0  0  0  0  0
   14.4901  -17.0440    1.2904 P   0  0  0  0  0
   14.2875  -18.2016    0.3809 O   0  0  0  0  0
   15.9990  -16.5324    1.3672 O   0  0  0  0  0
   14.2350  -17.4529    2.8163 O   0  0  0  0  0
   12.5266   -8.9932    0.1360 O   0  0  0  0  0
   10.0653   -7.5586    2.4190 O   0  0  0  0  0
    2.1490   -3.5976   -9.2402 H   0  0  0  0  0
    0.8288   -2.5264   -7.4344 H   0  0  0  0  0
    1.2599   -3.0986   -5.0720 H   0  0  0  0  0
    4.3583   -5.8319   -6.3177 H   0  0  0  0  0
    3.9129   -5.2467   -8.6743 H   0  0  0  0  0
    3.4474   -5.9046   -4.0175 H   0  0  0  0  0
    2.1665   -4.8213   -3.5156 H   0  0  0  0  0
    3.8058   -2.8885   -3.5025 H   0  0  0  0  0
    5.0844   -3.9669   -4.0099 H   0  0  0  0  0
    4.7859   -5.3352   -1.9420 H   0  0  0  0  0
    3.4751   -4.2404   -1.4152 H   0  0  0  0  0
    4.9238   -4.2320    0.3680 H   0  0  0  0  0
    9.9993   -4.8466   -1.3094 H   0  0  0  0  0
    8.0445   -3.3115   -1.4324 H   0  0  0  0  0
   10.8864   -6.7435   -0.7467 H   0  0  0  0  0
   11.6905   -6.8777    1.4104 H   0  0  0  0  0
   11.4577   -9.5938    1.7905 H   0  0  0  0  0
    9.2955   -9.7535    0.7298 H   0  0  0  0  0
   11.1043  -10.3514   -1.6539 H   0  0  0  0  0
    9.5337  -11.0421   -1.3110 H   0  0  0  0  0
   13.3366  -10.4899   -0.0045 H   0  0  0  0  0
   15.1582  -13.6660    0.5316 H   0  0  0  0  0
   16.6206  -17.2800    1.2890 H   0  0  0  0  0
   13.4982  -18.0878    2.8864 H   0  0  0  0  0
   12.4456   -8.3533   -0.5967 H   0  0  0  0  0
    9.1489   -7.8485    2.2023 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
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  4  7  1  0  0  0
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 39 65  1  0  0  0
M  END

>  <Chemical Name>
MRS-4062

>  <PubChem CID>
53262902

>  <Formula>
C18H26N3O15P3

>  <Molecular Weight>
617.333000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H26N3O15P3/c22-15-13(11-33-38(28,29)36-39(30,31)35-37(25,26)27)34-17(16(15)23)21-9-8-14(19-18(21)24)20-32-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15-17,22-23H,4,7,10-11H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t13-,15-,16-,17-/m1/s1

>  <InChI Key>
FAYLMQPZASAIOS-MWQQHZPXSA-N

