
 2-thio-UDP

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.8759    1.0356    4.5454 C   0  0  0  0  0
    1.0349    1.7526    3.4339 C   0  0  0  0  0
    0.2223    1.6114    2.3146 N   0  0  0  0  0
   -0.8448    0.7069    2.3328 C   0  0  0  0  0
   -1.9610    0.4379    1.1140 S   0  0  0  0  0
   -0.9903   -0.0258    3.4894 N   0  0  0  0  0
   -0.2053    0.0491    4.6050 C   0  0  0  0  0
   -0.3874   -0.6433    5.5985 O   0  0  0  0  0
    0.4972    2.4530    1.1242 C   0  0  0  0  0
   -0.3596    3.7405    1.0505 C   0  0  0  0  0
    0.5631    4.6413    0.2494 C   0  0  0  0  0
    1.9075    4.2925    0.8962 C   0  0  0  0  0
    1.8896    2.8614    1.0893 O   0  0  0  0  0
    3.1647    4.7231    0.1493 C   0  0  0  0  0
    3.1679    4.2781   -1.2051 O   0  0  0  0  0
    4.4419    4.7004   -2.0990 P   0  0  0  0  0
    4.4069    4.2662   -3.5282 O   0  0  0  0  0
    4.4560    6.2953   -1.9562 O   0  0  0  0  0
    5.7216    4.2187   -1.2963 O   0  0  0  0  0
    7.1739    4.4279   -1.8949 P   0  0  0  0  0
    7.5214    5.8154   -2.3060 O   0  0  0  0  0
    8.1400    3.8110   -0.7841 O   0  0  0  0  0
    7.2990    3.3510   -3.0652 O   0  0  0  0  0
    0.4656    4.2799   -1.1291 O   0  0  0  0  0
   -0.5851    4.3325    2.3402 O   0  0  0  0  0
    1.5123    1.1385    5.4152 H   0  0  0  0  0
    1.8379    2.4847    3.3818 H   0  0  0  0  0
   -1.7434   -0.7001    3.5247 H   0  0  0  0  0
    0.3537    1.8543    0.2181 H   0  0  0  0  0
   -1.3294    3.5693    0.5745 H   0  0  0  0  0
    0.3364    5.7067    0.3507 H   0  0  0  0  0
    1.9565    4.7313    1.9022 H   0  0  0  0  0
    4.0440    4.3063    0.6519 H   0  0  0  0  0
    3.2299    5.8158    0.1649 H   0  0  0  0  0
    4.9207    6.7303   -2.6993 H   0  0  0  0  0
    9.0780    3.9552   -1.0014 H   0  0  0  0  0
    6.8180    3.6099   -3.8775 H   0  0  0  0  0
    1.3703    4.1484   -1.4787 H   0  0  0  0  0
   -1.0457    3.6596    2.8745 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>
2-thio-UDP

>  <PubChem CID>
16082712

>  <Formula>
C9H14N2O11P2S

>  <Molecular Weight>
420.222000

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

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

>  <InChI Key>
BMJOHSBBMARQHC-XVFCMESISA-N

