
 4-Thio-utp

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.7280    1.2995    5.1506 C   0  0  0  0  0
    1.7038    1.6343    3.8579 C   0  0  0  0  0
    0.5451    1.6102    3.1012 N   0  0  0  0  0
   -0.6561    1.1801    3.6449 C   0  0  0  0  0
   -1.7151    1.1376    3.0219 O   0  0  0  0  0
   -0.6218    0.8310    4.9740 N   0  0  0  0  0
    0.4748    0.8692    5.7962 C   0  0  0  0  0
    0.3320    0.4369    7.4029 S   0  0  0  0  0
    0.5698    1.9257    1.6656 C   0  0  0  0  0
   -0.4856    2.9562    1.1747 C   0  0  0  0  0
    0.2791    3.6785    0.0777 C   0  0  0  0  0
    1.6697    3.7440    0.7085 C   0  0  0  0  0
    1.8725    2.4388    1.2816 O   0  0  0  0  0
    2.8268    4.1008   -0.2207 C   0  0  0  0  0
    2.8768    3.2295   -1.3447 O   0  0  0  0  0
    4.0415    3.4493   -2.4245 P   0  0  0  0  0
    3.9525    2.6103   -3.6539 O   0  0  0  0  0
    3.8822    4.9971   -2.8185 O   0  0  0  0  0
    5.4419    3.4235   -1.6873 O   0  0  0  0  0
    6.0956    2.1389   -1.0285 P   0  0  0  0  0
    5.3207    1.5103    0.0848 O   0  0  0  0  0
    6.4149    1.1790   -2.2613 O   0  0  0  0  0
    7.5380    2.6281   -0.5734 O   0  0  0  0  0
    8.3550    1.8160    0.5191 P   0  0  0  0  0
    8.8092    0.4482    0.1555 O   0  0  0  0  0
    7.4656    1.9096    1.8405 O   0  0  0  0  0
    9.5564    2.8063    0.8813 O   0  0  0  0  0
    0.2173    2.8993   -1.1188 O   0  0  0  0  0
   -0.8561    3.9087    2.1826 O   0  0  0  0  0
    2.6420    1.3282    5.7313 H   0  0  0  0  0
    2.6226    1.9399    3.3660 H   0  0  0  0  0
   -1.4999    0.5343    5.3750 H   0  0  0  0  0
    0.4392    0.9827    1.1193 H   0  0  0  0  0
   -1.3936    2.4676    0.8057 H   0  0  0  0  0
   -0.1097    4.6781   -0.1387 H   0  0  0  0  0
    1.6717    4.4573    1.5433 H   0  0  0  0  0
    3.7726    4.0150    0.3238 H   0  0  0  0  0
    2.7078    5.1312   -0.5692 H   0  0  0  0  0
    3.6934    5.0765   -3.7742 H   0  0  0  0  0
    6.9702    1.5677   -2.9613 H   0  0  0  0  0
    6.6511    1.3642    1.7660 H   0  0  0  0  0
   10.1869    2.3792    1.4886 H   0  0  0  0  0
    1.1270    2.6206   -1.3484 H   0  0  0  0  0
   -1.5166    3.4510    2.7385 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>
4-Thio-utp

>  <PubChem CID>
3033941

>  <Formula>
C9H15N2O14P3S

>  <Molecular Weight>
500.200000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-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(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

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

>  <InChI Key>
GKVHYBAWZAYQDO-XVFCMESISA-N

