
 CHEMBL1199698

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.8642   10.2094    6.2284 C   0  0  0  0  0
    0.9300   10.0555    6.3530 S   0  0  0  0  0
    1.2772    9.0710    4.9470 C   0  0  0  0  0
    0.3345    8.6304    4.1928 N   0  0  0  0  0
    0.6740    7.8552    3.1123 C   0  0  0  0  0
   -0.1960    7.3602    2.3962 O   0  0  0  0  0
    2.0291    7.6431    2.8317 N   0  0  0  0  0
    3.0129    8.1092    3.6834 C   0  0  0  0  0
    2.7138    8.8275    4.7635 C   0  0  0  0  0
    2.3380    6.7737    1.6901 C   0  0  0  0  0
    2.0068    7.3342    0.2943 C   0  0  0  0  0
    3.2652    8.1140   -0.0326 C   0  0  0  0  0
    4.3631    7.2530    0.5854 C   0  0  0  0  0
    3.7476    6.4744    1.6456 O   0  0  0  0  0
    5.0677    6.3189   -0.3978 C   0  0  0  0  0
    6.0386    5.5515    0.3084 O   0  0  0  0  0
    6.9200    4.5310   -0.5501 P   0  0  0  0  0
    7.7602    5.1743   -1.6053 O   0  0  0  0  0
    7.8411    3.8289    0.5518 O   0  0  0  0  0
    5.9611    3.3814   -1.0625 O   0  0  0  0  0
    5.0117    2.4635   -0.2050 P   0  0  0  0  0
    5.5929    1.6326    0.8839 O   0  0  0  0  0
    3.7821    3.3695    0.2573 O   0  0  0  0  0
    4.2952    1.5537   -1.3095 O   0  0  0  0  0
    3.3980    8.3282   -1.4309 O   0  0  0  0  0
    0.8630    8.1643    0.1417 O   0  0  0  0  0
   -1.2300   10.8052    7.0692 H   0  0  0  0  0
   -1.3430    9.2273    6.2712 H   0  0  0  0  0
   -1.1444   10.7159    5.3013 H   0  0  0  0  0
    4.0475    7.8569    3.4666 H   0  0  0  0  0
    3.4520    9.1946    5.4618 H   0  0  0  0  0
    1.7992    5.8327    1.8501 H   0  0  0  0  0
    1.9001    6.5054   -0.4178 H   0  0  0  0  0
    3.2364    9.0986    0.4483 H   0  0  0  0  0
    5.1172    7.8890    1.0631 H   0  0  0  0  0
    5.5738    6.8934   -1.1804 H   0  0  0  0  0
    4.3528    5.6354   -0.8643 H   0  0  0  0  0
    8.7169    4.2555    0.5887 H   0  0  0  0  0
    3.2276    2.8840    0.8942 H   0  0  0  0  0
    4.8364    0.7732   -1.5243 H   0  0  0  0  0
    2.5490    8.7172   -1.7223 H   0  0  0  0  0
    0.1368    7.7677    0.6721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1199698

>  <PubChem CID>
16082737

>  <Formula>
C10H16N2O11P2S

>  <Molecular Weight>
434.249000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylsulfanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CSC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CSC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O11P2S/c1-26-6-2-3-12(10(15)11-6)9-8(14)7(13)5(22-9)4-21-25(19,20)23-24(16,17)18/h2-3,5,7-9,13-14H,4H2,1H3,(H,19,20)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
CHRZEXOIDHTZGQ-ZOQUXTDFSA-N

