
 CHEMBL482472

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.3376    5.3631    4.8299 C   0  0  0  0  0
   -1.7017    4.6848    5.1767 S   0  0  0  0  0
   -0.7987    5.3447    3.8315 C   0  0  0  0  0
   -1.3708    5.5910    2.7084 N   0  0  0  0  0
   -0.6138    6.0851    1.6663 C   0  0  0  0  0
   -1.3801    6.2884    0.1705 S   0  0  0  0  0
    0.7410    6.4081    1.9075 N   0  0  0  0  0
    1.3069    6.1144    3.1426 C   0  0  0  0  0
    0.6126    5.5615    4.1370 C   0  0  0  0  0
    1.6208    6.9712    0.8429 C   0  0  0  0  0
    1.2909    8.4237    0.4098 C   0  0  0  0  0
    2.6581    8.9367   -0.0120 C   0  0  0  0  0
    3.5457    8.2905    1.0481 C   0  0  0  0  0
    3.0085    6.9659    1.2668 O   0  0  0  0  0
    5.0305    8.1795    0.7039 C   0  0  0  0  0
    5.6675    9.3965    0.3487 O   0  0  0  0  0
    5.7181   10.6093    1.3912 P   0  0  0  0  0
    4.3970   11.1756    1.7942 O   0  0  0  0  0
    6.5525    9.9769    2.6076 O   0  0  0  0  0
    6.7661   11.6400    0.8009 O   0  0  0  0  0
    6.5782   12.4449   -0.5492 P   0  0  0  0  0
    6.1414   11.6680   -1.7453 O   0  0  0  0  0
    5.5147   13.5843   -0.1777 O   0  0  0  0  0
    7.9087   13.2974   -0.7212 O   0  0  0  0  0
    9.3360   12.6415   -0.8992 P   0  0  0  0  0
    9.7488   11.5906    0.0713 O   0  0  0  0  0
    9.4492   12.2444   -2.4385 O   0  0  0  0  0
   10.3037   13.9182   -0.8707 O   0  0  0  0  0
    2.9698    8.4486   -1.3187 O   0  0  0  0  0
    0.7972    9.2305    1.4847 O   0  0  0  0  0
   -4.0186    5.0818    5.6380 H   0  0  0  0  0
   -3.7362    4.9682    3.8921 H   0  0  0  0  0
   -3.2952    6.4547    4.7802 H   0  0  0  0  0
    2.3610    6.3244    3.2914 H   0  0  0  0  0
    1.0419    5.3065    5.0945 H   0  0  0  0  0
    1.5796    6.3017   -0.0249 H   0  0  0  0  0
    0.5689    8.4633   -0.4099 H   0  0  0  0  0
    2.7459   10.0270   -0.0066 H   0  0  0  0  0
    3.4303    8.8256    1.9981 H   0  0  0  0  0
    5.1683    7.4813   -0.1301 H   0  0  0  0  0
    5.5694    7.7278    1.5451 H   0  0  0  0  0
    7.4524    9.7214    2.3340 H   0  0  0  0  0
    5.0212   13.8756   -0.9661 H   0  0  0  0  0
   10.3629   12.0337   -2.6900 H   0  0  0  0  0
   10.5140   14.1929    0.0352 H   0  0  0  0  0
    2.6609    9.1169   -1.9576 H   0  0  0  0  0
   -0.0385    8.8271    1.7833 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482472

>  <PubChem CID>
44585988

>  <Formula>
C10H17N2O13P3S2

>  <Molecular Weight>
530.288000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CSC1=NC(=S)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CSC1=NC(=S)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H17N2O13P3S2/c1-30-6-2-3-12(10(29)11-6)9-8(14)7(13)5(23-9)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-3,5,7-9,13-14H,4H2,1H3,(H,18,19)(H,20,21)(H2,15,16,17)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
CQECTHWDXPJZNI-ZOQUXTDFSA-N

