
 37839-81-9

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.8846   -1.3834   -0.3593 C   0  0  0  0  0
    0.2865   -0.4718   -0.6778 C   0  0  0  0  0
    0.4946    0.4885    0.4766 C   0  0  0  0  0
    1.7929    1.1463    0.0619 C   0  0  0  0  0
    2.5435   -0.0941   -0.4860 C   0  0  0  0  0
    1.5543   -1.1056   -0.8479 O   0  0  0  0  0
    3.4594    0.1413   -1.5790 N   0  0  0  0  0
    4.8162    0.2928   -1.4303 C   0  0  0  0  0
    5.4231    0.5014   -2.5790 N   0  0  0  0  0
    4.4083    0.4796   -3.5151 C   0  0  0  0  0
    3.1772    0.2647   -2.9128 C   0  0  0  0  0
    1.9836    0.2027   -3.5266 N   0  0  0  0  0
    2.1081    0.3918   -4.8536 C   0  0  0  0  0
    3.2317    0.6128   -5.5705 N   0  0  0  0  0
    4.4101    0.6461   -4.9110 C   0  0  0  0  0
    5.5689    0.8722   -5.6482 N   0  0  0  0  0
    1.5479    2.1661   -0.9082 O   0  0  0  0  0
   -0.6136    1.3491    0.6103 O   0  0  0  0  0
   -1.9717    0.5543    0.9841 P   0  0  0  0  0
   -3.1715    1.4643    0.9356 O   0  0  0  0  0
   -2.0461   -0.5811   -0.1578 O   0  0  0  0  0
   -1.8458   -0.0803    2.3475 O   0  0  0  0  0
   -3.7192    0.9361    2.9170 Na  0  0  0  0  0
   -1.0716   -2.0713   -1.1900 H   0  0  0  0  0
   -0.6972   -1.9974    0.5289 H   0  0  0  0  0
    0.0365    0.0813   -1.5933 H   0  0  0  0  0
    0.6641   -0.0539    1.4171 H   0  0  0  0  0
    2.3214    1.6161    0.8970 H   0  0  0  0  0
    3.1186   -0.5518    0.3288 H   0  0  0  0  0
    5.3079    0.2419   -0.4673 H   0  0  0  0  0
    1.1839    0.3646   -5.4238 H   0  0  0  0  0
    5.3641    1.3465   -6.5176 H   0  0  0  0  0
    6.3254    1.2392   -5.0814 H   0  0  0  0  0
    0.6959    2.5849   -0.6713 H   0  0  0  0  0
  1 21  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 29  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 19 20  2  0  0  0
M  CHG  2  22  -1  23   1
M  END

>  <Chemical Name>
37839-81-9

>  <PubChem CID>
23669773

>  <Formula>
C10H11N5NaO6P

>  <Molecular Weight>
351.191000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)[O-].[Na+]

>  <Isomeric SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C10H12N5O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1

>  <InChI Key>
BXJBFCKTIWRKMQ-MCDZGGTQSA-M

