
 UTP-Gamma-S

 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.1694    6.0390    3.9919 C   0  0  0  0  0
   -2.2328    5.8281    3.0646 C   0  0  0  0  0
   -2.5488    5.5996    1.7376 N   0  0  0  0  0
   -3.8659    5.5953    1.3019 C   0  0  0  0  0
   -4.1976    5.3980    0.1344 O   0  0  0  0  0
   -4.8143    5.8434    2.2572 N   0  0  0  0  0
   -4.5821    6.0214    3.5893 C   0  0  0  0  0
   -5.4784    6.1555    4.4130 O   0  0  0  0  0
   -1.5208    5.2296    0.7597 C   0  0  0  0  0
   -1.3412    6.2119   -0.4188 C   0  0  0  0  0
    0.0862    5.8984   -0.8353 C   0  0  0  0  0
    0.7495    5.7055    0.5318 C   0  0  0  0  0
   -0.2303    5.0953    1.3955 O   0  0  0  0  0
    2.0089    4.8528    0.5363 C   0  0  0  0  0
    2.9651    5.3734   -0.3713 O   0  0  0  0  0
    4.4203    4.6899   -0.3452 P   0  0  0  0  0
    5.0417    4.6304    1.0083 O   0  0  0  0  0
    4.1143    3.2718   -1.0192 O   0  0  0  0  0
    5.2318    5.4803   -1.4494 O   0  0  0  0  0
    6.6596    5.1457   -2.0359 P   0  0  0  0  0
    7.3019    6.2237   -2.8439 O   0  0  0  0  0
    7.5506    4.7786   -0.7606 O   0  0  0  0  0
    6.5438    3.7535   -2.7942 O   0  0  0  0  0
    5.7429    3.4864   -4.1383 P   0  0  0  0  0
    3.8494    3.8517   -4.1381 S   0  0  0  0  0
    6.6104    4.2097   -5.2654 O   0  0  0  0  0
    6.1065    1.9535   -4.4299 O   0  0  0  0  0
    0.1029    4.7001   -1.6141 O   0  0  0  0  0
   -1.4130    7.5862   -0.0113 O   0  0  0  0  0
   -2.9425    6.2016    5.0368 H   0  0  0  0  0
   -1.1838    5.8160    3.3464 H   0  0  0  0  0
   -5.7769    5.8166    1.9608 H   0  0  0  0  0
   -1.7772    4.2357    0.3697 H   0  0  0  0  0
   -2.0694    6.0455   -1.2183 H   0  0  0  0  0
    0.5547    6.7047   -1.4096 H   0  0  0  0  0
    0.9796    6.6919    0.9552 H   0  0  0  0  0
    1.7766    3.8151    0.2717 H   0  0  0  0  0
    2.4269    4.8339    1.5496 H   0  0  0  0  0
    3.5623    3.3425   -1.8278 H   0  0  0  0  0
    7.9326    5.5661   -0.3278 H   0  0  0  0  0
    7.5715    4.0602   -5.2589 H   0  0  0  0  0
    7.0449    1.7133   -4.3477 H   0  0  0  0  0
    0.8969    4.7365   -2.1795 H   0  0  0  0  0
   -2.3336    7.7389    0.2688 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>
UTP-Gamma-S

>  <PubChem CID>
5311494

>  <Formula>
C9H15N2O14P3S

>  <Molecular Weight>
500.200000

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

>  <XlogP>
-4.100

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

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

>  <InChI Std. ID>
InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H,10,12,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
DUDALCZPYHIGIR-XVFCMESISA-N

