
 4-Thio-UDP

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0497   -0.3551    2.2654 C   0  0  0  0  0
    0.6460    0.7662    1.8510 C   0  0  0  0  0
    0.1090    1.5674    0.8619 N   0  0  0  0  0
   -1.0939    1.2510    0.2462 C   0  0  0  0  0
   -1.6208    1.9401   -0.6235 O   0  0  0  0  0
   -1.7021    0.1003    0.6829 N   0  0  0  0  0
   -1.2284   -0.7529    1.6452 C   0  0  0  0  0
   -2.0916   -2.1271    2.0416 S   0  0  0  0  0
    0.8062    2.7553    0.3695 C   0  0  0  0  0
    0.1195    4.0937    0.7142 C   0  0  0  0  0
    1.2990    5.0434    0.5994 C   0  0  0  0  0
    2.4072    4.2074    1.2584 C   0  0  0  0  0
    2.1546    2.8306    0.8886 O   0  0  0  0  0
    3.8404    4.5771    0.8851 C   0  0  0  0  0
    4.0158    4.4659   -0.5223 O   0  0  0  0  0
    5.4809    4.7447   -1.1147 P   0  0  0  0  0
    6.5716    3.8307   -0.6599 O   0  0  0  0  0
    5.2147    4.6909   -2.6894 O   0  0  0  0  0
    5.7473    6.2819   -0.8180 O   0  0  0  0  0
    7.1628    6.9026   -1.1673 P   0  0  0  0  0
    7.6235    6.7292   -2.5737 O   0  0  0  0  0
    7.0495    8.4186   -0.6835 O   0  0  0  0  0
    8.1523    6.2894   -0.0772 O   0  0  0  0  0
    1.5202    5.3466   -0.7792 O   0  0  0  0  0
   -0.3749    4.1236    2.0624 O   0  0  0  0  0
    0.4835   -0.9835    3.0341 H   0  0  0  0  0
    1.5930    1.0712    2.2873 H   0  0  0  0  0
   -2.5743   -0.1336    0.2293 H   0  0  0  0  0
    0.9037    2.6613   -0.7203 H   0  0  0  0  0
   -0.7030    4.3315    0.0328 H   0  0  0  0  0
    1.1487    5.9866    1.1332 H   0  0  0  0  0
    2.3031    4.2561    2.3496 H   0  0  0  0  0
    4.5427    3.8947    1.3758 H   0  0  0  0  0
    4.0594    5.6038    1.1956 H   0  0  0  0  0
    6.0342    4.6537   -3.2193 H   0  0  0  0  0
    7.8320    8.9396   -0.9351 H   0  0  0  0  0
    8.3904    5.3565   -0.2612 H   0  0  0  0  0
    2.3512    4.9161   -1.0677 H   0  0  0  0  0
   -1.0586    3.4313    2.1157 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  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 28  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  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 35  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 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
4-Thio-UDP

>  <PubChem CID>
22838429

>  <Formula>
C9H14N2O11P2S

>  <Molecular Weight>
420.222000

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

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

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

>  <InChI Std. ID>
InChI=1S/C9H14N2O11P2S/c12-6-4(3-20-24(18,19)22-23(15,16)17)21-8(7(6)13)11-2-1-5(25)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,18,19)(H,10,14,25)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
OGVPOARJPKSLBM-XVFCMESISA-N

