
 CHEMBL1230331

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.1379    4.0764    5.4712 C   0  0  0  0  0
    0.0647    4.1047    4.1504 C   0  0  0  0  0
   -0.4124    3.1193    3.3097 N   0  0  0  0  0
   -1.2128    2.0884    3.7768 C   0  0  0  0  0
   -1.7281    1.2343    3.0585 O   0  0  0  0  0
   -1.3974    2.0526    5.1386 N   0  0  0  0  0
   -0.8967    2.9491    6.0465 C   0  0  0  0  0
   -1.1714    2.7261    7.6817 S   0  0  0  0  0
   -0.1469    3.1515    1.8772 C   0  0  0  0  0
   -1.2591    3.7848    1.0134 C   0  0  0  0  0
   -0.4470    4.2114   -0.2009 C   0  0  0  0  0
    0.8331    4.7315    0.4717 C   0  0  0  0  0
    1.0830    3.8569    1.5920 O   0  0  0  0  0
    2.0794    4.8117   -0.4058 C   0  0  0  0  0
    2.3555    3.5553   -1.0156 O   0  0  0  0  0
    3.7108    3.4703   -1.8653 P   0  0  0  0  0
    3.8884    4.4796   -2.9419 O   0  0  0  0  0
    4.8768    3.4455   -0.7797 O   0  0  0  0  0
    3.7132    1.9643   -2.3903 O   0  0  0  0  0
   -0.2518    3.0836   -1.0549 O   0  0  0  0  0
   -1.8406    4.9491    1.6167 O   0  0  0  0  0
    0.2458    4.8484    6.1257 H   0  0  0  0  0
    0.6242    4.9159    3.6975 H   0  0  0  0  0
   -1.9422    1.2777    5.4864 H   0  0  0  0  0
    0.0241    2.1216    1.5353 H   0  0  0  0  0
   -2.0548    3.0633    0.7996 H   0  0  0  0  0
   -0.9285    4.9996   -0.7872 H   0  0  0  0  0
    0.6452    5.7249    0.8988 H   0  0  0  0  0
    2.9421    5.0962    0.2073 H   0  0  0  0  0
    1.9370    5.5604   -1.1924 H   0  0  0  0  0
    5.7529    3.4028   -1.2021 H   0  0  0  0  0
    3.1776    1.8676   -3.1987 H   0  0  0  0  0
    0.6907    2.8216   -0.9970 H   0  0  0  0  0
   -2.6880    5.1063    1.1635 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  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 24  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  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 31  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1230331

>  <PubChem CID>
16655024

>  <Formula>
C9H13N2O8PS

>  <Molecular Weight>
340.243000

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

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
CKTAUHRBDDXUDJ-XVFCMESISA-N

