
 CHEMBL611791

 63 63  0  0  0  0  0  0  0  0999 V2000
    1.8831   -3.0248    1.0714 C   0  0  0  0  0
    2.5576   -1.9829    1.9620 C   0  0  0  0  0
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    2.2376    5.1357   -0.8657 C   0  0  0  0  0
    2.6755    6.2775   -1.5835 O   0  0  0  0  0
    3.3279    7.4743   -0.7254 P   0  0  0  0  0
    2.6050    7.7979    0.5394 O   0  0  0  0  0
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    7.3064    5.8736    0.0999 O   0  0  0  0  0
    3.1934    8.6881   -1.7748 O   0  0  0  0  0
    3.7997    3.4330   -2.7650 O   0  0  0  0  0
    0.4856    2.6893   -4.0474 O   0  0  0  0  0
    2.5618   -3.3164    0.2631 H   0  0  0  0  0
    0.9667   -2.6450    0.6113 H   0  0  0  0  0
    1.6390   -3.9325    1.6320 H   0  0  0  0  0
    2.9977   -1.2066    1.3266 H   0  0  0  0  0
    3.4216   -2.4556    2.4472 H   0  0  0  0  0
    0.0651   -0.0855    3.2969 H   0  0  0  0  0
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    1.9722    1.2770    2.4388 H   0  0  0  0  0
    0.4533    1.4687    1.5564 H   0  0  0  0  0
    1.7576    0.5127    0.8505 H   0  0  0  0  0
    2.0215   -3.0085    4.2764 H   0  0  0  0  0
    0.4735   -3.0490    3.4278 H   0  0  0  0  0
    1.1356   -1.0262    5.6339 H   0  0  0  0  0
    0.3795   -2.6007    5.9214 H   0  0  0  0  0
   -0.4656   -1.3965    4.9528 H   0  0  0  0  0
   -2.7366    0.8688   -0.7549 H   0  0  0  0  0
   -0.8498    2.3658   -1.2246 H   0  0  0  0  0
   -0.3552   -2.3252   -2.0529 H   0  0  0  0  0
    2.5128    1.3048   -1.7021 H   0  0  0  0  0
    2.3319    1.7750   -4.0786 H   0  0  0  0  0
    2.3681    4.4796   -3.8318 H   0  0  0  0  0
    0.6400    4.4766   -2.1197 H   0  0  0  0  0
    3.0633    4.6996   -0.3001 H   0  0  0  0  0
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    5.5213    8.0498   -0.1725 H   0  0  0  0  0
    5.4529    7.1516   -1.6715 H   0  0  0  0  0
    5.6768    3.6514   -0.4346 H   0  0  0  0  0
    7.7726    5.2430    0.6811 H   0  0  0  0  0
    2.2810    9.0361   -1.8020 H   0  0  0  0  0
    4.2219    4.2324   -2.3914 H   0  0  0  0  0
    0.0175    1.8370   -4.1182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
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  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL611791

>  <PubChem CID>
44627487

>  <Formula>
C16H31N3O10P2S

>  <Molecular Weight>
519.443000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCN(CC)CC.C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O10P2S.C6H15N/c13-6-1-2-12(10(25)11-6)9-8(15)7(14)5(22-9)3-21-24(19,20)4-23(16,17)18;1-4-7(5-2)6-3/h1-2,5,7-9,14-15H,3-4H2,(H,19,20)(H,11,13,25)(H2,16,17,18);4-6H2,1-3H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
WKIGMBRNXRUKRS-BKZSBQMKSA-N

