
 BDBM50268012

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.5416    8.2163   -3.5546 C   0  0  0  0  0
    5.0031    7.1667   -3.7935 S   0  0  0  0  0
    4.9147    6.2156   -2.2865 C   0  0  0  0  0
    3.6983    6.0293   -1.7486 N   0  0  0  0  0
    3.7523    5.3750   -0.5790 C   0  0  0  0  0
    4.8853    4.8703    0.0287 C   0  0  0  0  0
    6.1012    5.0748   -0.6433 C   0  0  0  0  0
    6.0990    5.7707   -1.8018 N   0  0  0  0  0
    7.3330    4.6518   -0.1348 N   0  0  0  0  0
    4.5787    4.2769    1.2317 N   0  0  0  0  0
    3.2758    4.4606    1.3660 C   0  0  0  0  0
    2.7206    5.1012    0.2882 N   0  0  0  0  0
    1.3542    5.5357    0.0810 C   0  0  0  0  0
    0.1835    4.7923    0.7582 C   0  0  0  0  0
   -0.8925    5.8624    0.6376 C   0  0  0  0  0
   -0.0729    7.1135    1.0027 C   0  0  0  0  0
    1.2640    6.9263    0.4560 O   0  0  0  0  0
   -0.6729    8.4235    0.5196 C   0  0  0  0  0
   -2.0470    8.5078    0.8057 O   0  0  0  0  0
   -2.4927    8.5957    2.3673 P   0  0  0  0  0
   -2.0212    7.3225    3.0517 O   0  0  0  0  0
   -1.8956    9.8963    2.8871 O   0  0  0  0  0
   -4.0800    8.7188    2.2369 O   0  0  0  0  0
   -5.2300    7.8536    1.4762 P   0  0  0  0  0
   -5.4163    6.5686    2.2704 O   0  0  0  0  0
   -6.6132    9.0550    1.7391 C   0  0  0  0  0
   -8.4656    9.1895    1.3841 P   0  0  0  0  0
   -8.6473    9.1354   -0.1325 O   0  0  0  0  0
   -9.1639    8.0639    2.1474 O   0  0  0  0  0
   -8.8239   10.5746    1.9547 O   0  0  0  0  0
   -4.8123    7.7454    0.0128 O   0  0  0  0  0
   -1.3776    5.9002   -0.7103 O   0  0  0  0  0
    0.4194    4.4616    2.1372 O   0  0  0  0  0
    3.4822    8.9332   -4.3781 H   0  0  0  0  0
    3.6174    8.7759   -2.6177 H   0  0  0  0  0
    2.6242    7.6211   -3.5555 H   0  0  0  0  0
    8.0637    5.2684   -0.4660 H   0  0  0  0  0
    7.2702    4.5140    0.8703 H   0  0  0  0  0
    2.6982    4.1590    2.2301 H   0  0  0  0  0
    1.1898    5.5015   -1.0048 H   0  0  0  0  0
   -0.0526    3.8661    0.2250 H   0  0  0  0  0
   -1.7420    5.6765    1.2983 H   0  0  0  0  0
    0.0857    7.1536    2.0848 H   0  0  0  0  0
   -0.5476    8.5131   -0.5658 H   0  0  0  0  0
   -0.1373    9.2766    0.9496 H   0  0  0  0  0
   -6.2347    9.9774    1.2786 H   0  0  0  0  0
   -6.5909    9.2251    2.8238 H   0  0  0  0  0
   -2.2130    6.4337   -0.6410 H   0  0  0  0  0
   -0.3094    4.8670    2.6619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 24 31  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 32 48  1  0  0  0
 33 49  1  0  0  0
M  CHG  4  22  -1  29  -1  30  -1  31  -1
M  END

>  <Chemical Name>
BDBM50268012

>  <PubChem CID>
44582958

>  <Formula>
C12H16N5O12P3S-4

>  <Molecular Weight>
547.264000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate

>  <XlogP>
-5.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O

>  <InChI Std. ID>
InChI=1S/C12H20N5O12P3S/c1-33-12-15-9(13)6-10(16-12)17(3-14-6)11-8(19)7(18)5(28-11)2-27-32(25,26)29-31(23,24)4-30(20,21)22/h3,5,7-8,11,18-19H,2,4H2,1H3,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/p-4/t5-,7-,8-,11-/m1/s1

>  <InChI Key>
DSYSALVZZZNDFY-IOSLPCCCSA-J

