
 CHEMBL3261371

 64 66  0  0  0  0  0  0  0  0999 V2000
   -3.3348    5.4191   -6.3641 C   0  0  0  0  0
   -3.0113    5.1468   -7.6848 C   0  0  0  0  0
   -2.0590    4.2668   -8.0597 N   0  0  0  0  0
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   -7.7086    7.6072    1.3501 O   0  0  0  0  0
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  -13.2610   15.5738   -1.7273 O   0  0  0  0  0
  -15.0033   14.1035   -0.4582 O   0  0  0  0  0
  -13.7096   15.8151    0.8193 O   0  0  0  0  0
  -14.6343   17.0921    0.9182 P   0  0  0  0  0
  -14.4599   18.1895   -0.0690 O   0  0  0  0  0
  -16.1291   16.5475    1.0296 O   0  0  0  0  0
  -14.3940   17.6113    2.4125 O   0  0  0  0  0
  -12.4744    9.0335    0.1251 O   0  0  0  0  0
  -10.0266    7.6241    2.4417 O   0  0  0  0  0
   -4.1131    6.1396   -6.1362 H   0  0  0  0  0
   -3.5261    5.6460   -8.5007 H   0  0  0  0  0
   -0.6400    2.9278   -7.3950 H   0  0  0  0  0
   -1.0836    3.2860   -4.9752 H   0  0  0  0  0
   -3.2758    6.0530   -3.7824 H   0  0  0  0  0
   -2.0327    4.9136   -3.3104 H   0  0  0  0  0
   -3.7008    3.0184   -3.4658 H   0  0  0  0  0
   -4.9436    4.1440   -3.9605 H   0  0  0  0  0
   -4.7060    5.3917   -1.8102 H   0  0  0  0  0
   -3.4342    4.2468   -1.2945 H   0  0  0  0  0
   -4.9423    4.1722    0.4255 H   0  0  0  0  0
   -9.9617    4.9463   -1.3412 H   0  0  0  0  0
   -8.0365    3.3761   -1.4722 H   0  0  0  0  0
  -10.8180    6.8424   -0.7471 H   0  0  0  0  0
  -11.6367    6.9227    1.4168 H   0  0  0  0  0
  -11.4463    9.6388    1.8027 H   0  0  0  0  0
   -9.2684    9.8401    0.7935 H   0  0  0  0  0
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   -9.4688   11.1226   -1.2502 H   0  0  0  0  0
  -13.3170   10.4946   -0.0377 H   0  0  0  0  0
  -15.2122   13.6541    0.3817 H   0  0  0  0  0
  -16.7699   17.2718    0.9064 H   0  0  0  0  0
  -13.6722   18.2667    2.4402 H   0  0  0  0  0
  -12.3766    8.3943   -0.6059 H   0  0  0  0  0
   -9.1037    7.8883    2.2278 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
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 12 18  1  0  0  0
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 17 18  2  0  0  0
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 19 23  1  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
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 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261371

>  <PubChem CID>
90656222

>  <Formula>
C17H25N4O15P3

>  <Molecular Weight>
618.321000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CN=CC=C1CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN=CC=C1CCCONC2=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/C17H25N4O15P3/c22-14-12(10-33-38(28,29)36-39(30,31)35-37(25,26)27)34-16(15(14)23)21-8-5-13(19-17(21)24)20-32-9-1-2-11-3-6-18-7-4-11/h3-8,12,14-16,22-23H,1-2,9-10H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
GDYLVBZFJDZQBP-DTZQCDIJSA-N

