
 CHEMBL3634185

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.7009    2.8930    7.9931 C   0  0  0  0  0
    4.5741    4.4083    7.5436 S   0  0  0  0  0
    3.1656    5.3157    6.9566 C   0  0  0  0  0
    2.8669    5.1519    5.6466 N   0  0  0  0  0
    1.7473    5.8176    5.3196 C   0  0  0  0  0
    0.9639    6.5984    6.1496 C   0  0  0  0  0
    1.3869    6.7219    7.4804 C   0  0  0  0  0
    2.4886    6.0425    7.8715 N   0  0  0  0  0
    0.7205    7.4976    8.4179 N   0  0  0  0  0
   -0.1121    7.1116    5.4593 N   0  0  0  0  0
    0.0417    6.6811    4.2267 C   0  0  0  0  0
    1.1378    5.8663    4.0946 N   0  0  0  0  0
    1.6766    5.2997    2.8731 C   0  0  0  0  0
    1.8159    3.7767    2.7975 C   0  0  0  0  0
    0.4219    3.3319    2.3888 C   0  0  0  0  0
   -0.1071    4.5082    1.5669 C   0  0  0  0  0
    0.8052    5.6233    1.7717 O   0  0  0  0  0
   -0.2710    4.2570    0.0707 C   0  0  0  0  0
   -0.8393    5.4269   -0.5072 O   0  0  0  0  0
   -1.2421    5.4294   -2.0585 P   0  0  0  0  0
   -1.6382    6.7655   -2.5831 O   0  0  0  0  0
    0.0884    4.8884   -2.7661 O   0  0  0  0  0
   -2.2953    4.2549   -2.2172 O   0  0  0  0  0
   -2.9935    3.7874   -3.5600 P   0  0  0  0  0
   -3.9631    5.0124   -4.6685 S   0  0  0  0  0
   -1.8429    3.0013   -4.3502 O   0  0  0  0  0
   -3.8460    2.5159   -3.0783 O   0  0  0  0  0
    0.4672    2.0983    1.6811 O   0  0  0  0  0
    2.2494    3.0613    3.9451 O   0  0  0  0  0
    4.4187    2.1607    8.3721 H   0  0  0  0  0
    3.1983    2.4645    7.1211 H   0  0  0  0  0
    2.9610    3.0904    8.7742 H   0  0  0  0  0
    0.9222    7.2375    9.3724 H   0  0  0  0  0
   -0.2361    7.7232    8.1707 H   0  0  0  0  0
   -0.6026    6.9401    3.3923 H   0  0  0  0  0
    2.6413    5.7936    2.7100 H   0  0  0  0  0
    2.5165    3.5270    1.9901 H   0  0  0  0  0
   -0.2102    3.1732    3.2711 H   0  0  0  0  0
   -1.0722    4.8315    1.9758 H   0  0  0  0  0
   -0.9341    3.4064   -0.1128 H   0  0  0  0  0
    0.7026    4.0751   -0.3947 H   0  0  0  0  0
    0.6696    5.6387   -2.9948 H   0  0  0  0  0
   -1.9195    3.1468   -5.3152 H   0  0  0  0  0
   -3.2893    1.8538   -2.6310 H   0  0  0  0  0
    0.9520    1.4738    2.2562 H   0  0  0  0  0
    2.8638    3.6306    4.4558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  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
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634185

>  <PubChem CID>
122195894

>  <Formula>
C11H17N5O9P2S2

>  <Molecular Weight>
489.351000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate

>  <XlogP>
-2.000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=S)(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(=S)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2S2/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(24-10)2-23-26(19,20)25-27(21,22)28/h3-4,6-7,10,17-18H,2H2,1H3,(H,19,20)(H2,12,14,15)(H2,21,22,28)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
RCQOWDJMQNAQFL-KQYNXXCUSA-N

