
 UDP-beta-S

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.2316    0.7069    5.9987 C   0  0  0  0  0
    1.5900    1.2961    4.8556 C   0  0  0  0  0
    0.7379    1.3663    3.7706 N   0  0  0  0  0
   -0.5532    0.8572    3.8328 C   0  0  0  0  0
   -1.3838    1.0170    2.9384 O   0  0  0  0  0
   -0.8801    0.1883    4.9803 N   0  0  0  0  0
   -0.1054    0.1034    6.0999 C   0  0  0  0  0
   -0.4851   -0.4262    7.1370 O   0  0  0  0  0
    1.1061    2.0613    2.5344 C   0  0  0  0  0
    0.5510    3.4959    2.4227 C   0  0  0  0  0
    1.7432    4.3183    2.8715 C   0  0  0  0  0
    2.9285    3.5250    2.3285 C   0  0  0  0  0
    2.5442    2.1323    2.4041 O   0  0  0  0  0
    3.3558    3.8574    0.8935 C   0  0  0  0  0
    2.2714    3.6892   -0.0072 O   0  0  0  0  0
    2.4890    4.0265   -1.5595 P   0  0  0  0  0
    1.2337    3.9519   -2.3633 O   0  0  0  0  0
    3.1457    5.4800   -1.5382 O   0  0  0  0  0
    3.6355    3.0389   -2.0375 O   0  0  0  0  0
    4.2351    2.9469   -3.5054 P   0  0  0  0  0
    5.2749    4.4132   -4.1784 S   0  0  0  0  0
    5.0376    1.5586   -3.4311 O   0  0  0  0  0
    2.9976    2.4948   -4.4091 O   0  0  0  0  0
    1.6818    5.6641    2.4235 O   0  0  0  0  0
   -0.6027    3.8025    3.2036 O   0  0  0  0  0
    1.8759    0.6498    6.8655 H   0  0  0  0  0
    2.5734    1.7455    4.7582 H   0  0  0  0  0
   -1.8149   -0.1831    5.0448 H   0  0  0  0  0
    0.7367    1.4632    1.6923 H   0  0  0  0  0
    0.2927    3.7328    1.3856 H   0  0  0  0  0
    1.7833    4.3419    3.9679 H   0  0  0  0  0
    3.8000    3.6635    2.9783 H   0  0  0  0  0
    4.1594    3.1784    0.5876 H   0  0  0  0  0
    3.7249    4.8859    0.8430 H   0  0  0  0  0
    2.4805    6.1840   -1.6561 H   0  0  0  0  0
    4.5429    0.7999   -3.0815 H   0  0  0  0  0
    2.4094    1.8020   -4.0635 H   0  0  0  0  0
    0.8215    6.0074    2.7363 H   0  0  0  0  0
   -1.2910    3.1535    2.9478 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>
UDP-beta-S

>  <PubChem CID>
22960366

>  <Formula>
C9H14N2O11P2S

>  <Molecular Weight>
420.222000

>  <IUPAC Name>
dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

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

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=S)(O)O)O)O

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

>  <InChI Key>
HFPQTPQWHHTLHT-XVFCMESISA-N

