
 MRS2905

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.0543    1.4516    6.1123 C   0  0  0  0  0
    0.7412    2.1768    5.0377 C   0  0  0  0  0
   -0.5689    2.3889    4.6212 N   0  0  0  0  0
   -1.6341    1.8310    5.3399 C   0  0  0  0  0
   -3.2690    1.9650    4.9979 S   0  0  0  0  0
   -1.2863    1.0812    6.4409 N   0  0  0  0  0
   -0.0225    0.8429    6.8987 C   0  0  0  0  0
    0.2174    0.1717    7.8936 O   0  0  0  0  0
   -0.8201    3.2729    3.4585 C   0  0  0  0  0
   -1.1652    4.7342    3.8389 C   0  0  0  0  0
   -0.6371    5.4946    2.6330 C   0  0  0  0  0
    0.6262    4.6955    2.3056 C   0  0  0  0  0
    0.3428    3.3138    2.5965 O   0  0  0  0  0
    1.1357    4.8273    0.8729 C   0  0  0  0  0
    1.4333    6.1656    0.5038 O   0  0  0  0  0
    2.6350    6.9481    1.2365 P   0  0  0  0  0
    2.4011    7.1503    2.6967 O   0  0  0  0  0
    4.1529    6.1368    0.7915 C   0  0  0  0  0
    5.3567    6.6717    1.5506 C   0  0  0  0  0
    5.6480    8.4110    1.3529 P   0  0  0  0  0
    4.7156    9.3919    1.9730 O   0  0  0  0  0
    7.1494    8.6350    1.8648 O   0  0  0  0  0
    5.8363    8.6391   -0.2192 O   0  0  0  0  0
    2.6420    8.3231    0.4172 O   0  0  0  0  0
   -1.5968    5.4311    1.5776 O   0  0  0  0  0
   -0.5084    5.1985    5.0277 O   0  0  0  0  0
    2.0710    1.2873    6.4413 H   0  0  0  0  0
    1.5370    2.6286    4.4527 H   0  0  0  0  0
   -2.0348    0.6670    6.9782 H   0  0  0  0  0
   -1.6190    2.8478    2.8406 H   0  0  0  0  0
   -2.2406    4.8656    3.9883 H   0  0  0  0  0
   -0.4179    6.5448    2.8498 H   0  0  0  0  0
    1.4209    4.9745    3.0038 H   0  0  0  0  0
    0.3886    4.4440    0.1684 H   0  0  0  0  0
    2.0174    4.1956    0.7233 H   0  0  0  0  0
    4.3123    6.2378   -0.2868 H   0  0  0  0  0
    4.0730    5.0667    1.0064 H   0  0  0  0  0
    6.2459    6.1213    1.2237 H   0  0  0  0  0
    5.2334    6.4667    2.6199 H   0  0  0  0  0
    7.3772    9.5771    1.9712 H   0  0  0  0  0
    5.8178    9.5807   -0.4720 H   0  0  0  0  0
    2.0072    8.9701    0.7817 H   0  0  0  0  0
   -1.3486    6.1092    0.9218 H   0  0  0  0  0
    0.3914    4.8321    5.0541 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 29  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 24  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  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 41  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
MRS2905

>  <PubChem CID>
91827348

>  <Formula>
C11H18N2O10P2S

>  <Molecular Weight>
432.277000

>  <IUPAC Name>
2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]ethylphosphonic acid

>  <XlogP>
-4.400

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C11H18N2O10P2S/c14-7-1-2-13(11(26)12-7)10-9(16)8(15)6(23-10)5-22-25(20,21)4-3-24(17,18)19/h1-2,6,8-10,15-16H,3-5H2,(H,20,21)(H,12,14,26)(H2,17,18,19)/t6-,8+,9+,10-/m1/s1

>  <InChI Key>
RCFKBLDZKDFBNO-DOWZNPNQSA-N

