
 CHEMBL3144476

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0162   -1.7510   -1.3728 C   0  0  0  0  0
    1.4915   -0.3147   -1.4867 C   0  0  0  0  0
    0.1624    0.4343   -1.5469 C   0  0  0  0  0
   -0.7053   -0.4135   -2.3320 O   0  0  0  0  0
   -0.1837   -1.7630   -2.3228 C   0  0  0  0  0
   -1.2664   -2.6574   -1.9805 N   0  0  0  0  0
   -2.6057   -2.3847   -2.1143 C   0  0  0  0  0
   -3.3585   -3.3794   -1.7022 N   0  0  0  0  0
   -2.4656   -4.3661   -1.3431 C   0  0  0  0  0
   -1.1569   -3.9381   -1.5177 C   0  0  0  0  0
   -0.0356   -4.6323   -1.2671 N   0  0  0  0  0
   -0.3336   -5.8514   -0.7686 C   0  0  0  0  0
   -1.5442   -6.3905   -0.5331 N   0  0  0  0  0
   -2.6414   -5.6581   -0.8249 C   0  0  0  0  0
   -3.8916   -6.2081   -0.5778 N   0  0  0  0  0
   -0.4749    0.6740   -0.1696 C   0  0  0  0  0
   -1.7254    1.3321   -0.3509 O   0  0  0  0  0
   -2.6077    1.6787    0.9410 P   0  0  0  0  0
   -1.9930    3.0607    2.1175 S   0  0  0  0  0
   -4.0492    1.9869    0.3142 O   0  0  0  0  0
   -2.9133    0.2512    1.5899 O   0  0  0  0  0
    2.1953   -0.2260   -2.7294 O   0  0  0  0  0
    3.0851    1.0612   -3.0881 P   0  0  0  0  0
    4.5627    1.5240   -1.9610 S   0  0  0  0  0
    3.4081    0.8246   -4.6378 O   0  0  0  0  0
    2.0139    2.2348   -3.2336 O   0  0  0  0  0
    1.7698   -2.4853   -1.6762 H   0  0  0  0  0
    0.7157   -1.9755   -0.3421 H   0  0  0  0  0
    2.1405   -0.0195   -0.6590 H   0  0  0  0  0
    0.2139    1.3842   -2.0766 H   0  0  0  0  0
    0.1230   -2.0048   -3.3487 H   0  0  0  0  0
   -2.9708   -1.4437   -2.5137 H   0  0  0  0  0
    0.5217   -6.4842   -0.5298 H   0  0  0  0  0
   -3.8523   -6.9326    0.1305 H   0  0  0  0  0
   -4.6270   -5.5152   -0.4982 H   0  0  0  0  0
    0.1796    1.2991    0.4456 H   0  0  0  0  0
   -0.6642   -0.2696    0.3511 H   0  0  0  0  0
   -4.4504    2.7782    0.7231 H   0  0  0  0  0
   -3.3805   -0.3296    0.9560 H   0  0  0  0  0
    2.5972    0.6899   -5.1585 H   0  0  0  0  0
    2.4067    3.1056   -3.0268 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144476

>  <PubChem CID>
10599354

>  <Formula>
C10H15N5O7P2S2

>  <Molecular Weight>
443.326000

>  <IUPAC Name>
9-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=S)(O)O)OP(=S)(O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=S)(O)O)OP(=S)(O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O7P2S2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(22-24(18,19)26)6(21-7)2-20-23(16,17)25/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,25)(H2,18,19,26)/t5-,6+,7+/m0/s1

>  <InChI Key>
IZRCOAPVMYNKSK-RRKCRQDMSA-N

