
 2-thioUTP

 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.4097    1.0944    3.6516 C   0  0  0  0  0
    0.2896    1.7388    2.7173 C   0  0  0  0  0
   -0.0356    1.7055    1.3650 N   0  0  0  0  0
   -1.1685    1.0099    0.9333 C   0  0  0  0  0
   -1.7561    0.9168   -0.6314 S   0  0  0  0  0
   -1.8743    0.3479    1.9123 N   0  0  0  0  0
   -1.5799    0.3119    3.2464 C   0  0  0  0  0
   -2.2429   -0.3136    4.0633 O   0  0  0  0  0
    0.8353    2.4412    0.4136 C   0  0  0  0  0
    0.3620    3.8823    0.1073 C   0  0  0  0  0
    1.6854    4.5889   -0.1412 C   0  0  0  0  0
    2.5720    3.9095    0.9060 C   0  0  0  0  0
    2.1803    2.5248    0.9390 O   0  0  0  0  0
    4.0702    4.0008    0.6672 C   0  0  0  0  0
    4.4836    5.3531    0.7137 O   0  0  0  0  0
    6.0282    5.6565    0.4215 P   0  0  0  0  0
    7.0226    4.8445    1.1879 O   0  0  0  0  0
    6.1490    5.4042   -1.1535 O   0  0  0  0  0
    6.2116    7.2171    0.5952 O   0  0  0  0  0
    7.6364    7.9294    0.6141 P   0  0  0  0  0
    7.5482    9.4040    0.8195 O   0  0  0  0  0
    8.4179    7.1561    1.7789 O   0  0  0  0  0
    8.3347    7.4590   -0.7265 O   0  0  0  0  0
    9.7498    7.9425   -1.2365 P   0  0  0  0  0
   10.0294    9.3985   -1.3213 O   0  0  0  0  0
   10.8265    7.1182   -0.4010 O   0  0  0  0  0
    9.8788    7.2481   -2.6730 O   0  0  0  0  0
    2.1234    4.3244   -1.4748 O   0  0  0  0  0
   -0.2865    4.5068    1.2255 O   0  0  0  0  0
   -0.1522    1.1135    4.7021 H   0  0  0  0  0
    1.1604    2.3176    3.0120 H   0  0  0  0  0
   -2.6864   -0.1823    1.6292 H   0  0  0  0  0
    0.9260    1.8721   -0.5181 H   0  0  0  0  0
   -0.3199    3.9172   -0.7477 H   0  0  0  0  0
    1.6282    5.6724    0.0066 H   0  0  0  0  0
    2.3419    4.3335    1.8923 H   0  0  0  0  0
    4.3431    3.5530   -0.2949 H   0  0  0  0  0
    4.6000    3.4337    1.4412 H   0  0  0  0  0
    6.8578    4.7632   -1.3590 H   0  0  0  0  0
    8.3666    6.1749    1.7501 H   0  0  0  0  0
   11.7162    7.5049   -0.5026 H   0  0  0  0  0
    9.6590    7.8850   -3.3797 H   0  0  0  0  0
    2.8164    4.9784   -1.6840 H   0  0  0  0  0
   -1.0462    3.9409    1.4558 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 39  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 40  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 41  1  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
2-thioUTP

>  <PubChem CID>
10174453

>  <Formula>
C9H15N2O14P3S

>  <Molecular Weight>
500.200000

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

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=S)NC1=O)[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/C9H15N2O14P3S/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
KHYOUGAATNYCAZ-XVFCMESISA-N

