
 MLS002154012

 59 60  0  0  0  0  0  0  0  0999 V2000
    2.5582    0.5855   -5.8811 C   0  0  0  0  0
    3.0272    0.5019   -4.4377 C   0  0  0  0  0
    2.7860    1.8139   -3.6977 C   0  0  0  0  0
    3.3133    1.7556   -2.2775 C   0  0  0  0  0
    2.5577    1.3498   -1.3684 O   0  0  0  0  0
    4.5916    2.0919   -1.9693 N   0  0  0  0  0
    5.6663    2.3742   -2.8243 C   0  0  0  0  0
    5.5550    2.3341   -4.1682 N   0  0  0  0  0
    6.6721    2.5144   -4.9067 C   0  0  0  0  0
    7.9163    2.7003   -4.4546 N   0  0  0  0  0
    7.9789    2.7703   -3.1222 C   0  0  0  0  0
    6.9199    2.6252   -2.2483 C   0  0  0  0  0
    7.3401    2.7089   -0.9391 N   0  0  0  0  0
    8.6420    2.9169   -1.0271 C   0  0  0  0  0
    9.0826    2.9386   -2.3307 N   0  0  0  0  0
   10.4705    3.0291   -2.7505 C   0  0  0  0  0
   11.1332    1.7293   -3.2795 C   0  0  0  0  0
   11.8210    2.2179   -4.5331 C   0  0  0  0  0
   12.0280    1.2817   -5.7005 C   0  0  0  0  0
   12.6849    2.0191   -6.7201 O   0  0  0  0  0
   11.8819    3.3128   -7.3136 P   0  0  0  0  0
   12.8218    4.0988   -8.1830 O   0  0  0  0  0
   11.6524    4.1284   -5.9155 O   0  0  0  0  0
   10.9402    3.3602   -4.9828 C   0  0  0  0  0
   10.5999    4.0493   -3.7662 O   0  0  0  0  0
   10.5381    2.8282   -7.8010 O   0  0  0  0  0
   10.2378    0.6466   -3.5689 O   0  0  0  0  0
    9.8670   -0.0911   -2.4874 C   0  0  0  0  0
   10.2015    0.1456   -1.3335 O   0  0  0  0  0
    9.0043   -1.2525   -2.8963 C   0  0  0  0  0
    9.8657   -2.4837   -3.1381 C   0  0  0  0  0
    9.0228   -3.6902   -3.5136 C   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    2.7409   -0.3635   -6.3949 H   0  0  0  0  0
    3.0923    1.3729   -6.4227 H   0  0  0  0  0
    1.4858    0.7988   -5.9328 H   0  0  0  0  0
    4.0861    0.2244   -4.4174 H   0  0  0  0  0
    2.4918   -0.3089   -3.9291 H   0  0  0  0  0
    1.7066    2.0051   -3.6347 H   0  0  0  0  0
    3.1943    2.6788   -4.2275 H   0  0  0  0  0
    4.8587    2.0937   -0.9903 H   0  0  0  0  0
    6.5565    2.4919   -5.9877 H   0  0  0  0  0
    9.3193    3.0284   -0.1885 H   0  0  0  0  0
   11.0422    3.4000   -1.8911 H   0  0  0  0  0
   11.8984    1.3732   -2.5770 H   0  0  0  0  0
   12.7967    2.6418   -4.2503 H   0  0  0  0  0
   12.6692    0.4419   -5.4167 H   0  0  0  0  0
   11.0903    0.8701   -6.0900 H   0  0  0  0  0
   10.0107    3.0177   -5.4379 H   0  0  0  0  0
    8.4271   -0.9826   -3.7879 H   0  0  0  0  0
    8.2765   -1.4289   -2.0955 H   0  0  0  0  0
   10.4488   -2.7150   -2.2383 H   0  0  0  0  0
   10.5898   -2.2817   -3.9365 H   0  0  0  0  0
    8.3139   -3.9368   -2.7166 H   0  0  0  0  0
    9.6629   -4.5622   -3.6801 H   0  0  0  0  0
    8.4572   -3.5028   -4.4317 H   0  0  0  0  0
    1.0840    0.7752   -1.1111 H   0  0  0  0  0
    2.2995    0.3565    0.1548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 46  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  CHG  2  26  -1  34   1
M  END

>  <Chemical Name>
MLS002154012

>  <PubChem CID>
24871279

>  <Formula>
C18H25N5NaO9P

>  <Molecular Weight>
509.388000

>  <IUPAC Name>
sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4COP(=O)(OC4O3)[O-])OC(=O)CCC.O.[Na+]

>  <Isomeric SMILES>
CCCC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]4COP(=O)(O[C@H]4O3)[O-])OC(=O)CCC.O.[Na+]

>  <InChI Std. ID>
InChI=1S/C18H24N5O8P.Na.H2O/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17;;/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);;1H2/q;+1;/p-1/t10-,14+,17+,18+;;/m0../s1

>  <InChI Key>
ASUSWJVFSJFICF-SNZQVKEJSA-M

