
 CHEMBL484494

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.1361    0.7554    4.9481 C   0  0  0  0  0
    0.3263    1.5345    3.8821 C   0  0  0  0  0
   -0.2781    1.2967    2.6532 N   0  0  0  0  0
   -1.2031    0.2594    2.5147 C   0  0  0  0  0
   -2.1148   -0.1068    1.1551 S   0  0  0  0  0
   -1.3750   -0.5425    3.6202 N   0  0  0  0  0
   -0.7480   -0.4077    4.8269 C   0  0  0  0  0
   -0.9111   -1.1888    5.7560 O   0  0  0  0  0
    0.0380    2.2049    1.5299 C   0  0  0  0  0
   -0.9278    3.4033    1.3666 C   0  0  0  0  0
   -0.0167    4.4190    0.6983 C   0  0  0  0  0
    1.3145    4.1519    1.4153 C   0  0  0  0  0
    1.3774    2.7320    1.6548 O   0  0  0  0  0
    2.5427    4.6159    0.6318 C   0  0  0  0  0
    3.7659    4.4286    1.3376 O   0  0  0  0  0
    4.1443    5.3827    2.5625 P   0  0  0  0  0
    3.2563    5.2933    3.7587 O   0  0  0  0  0
    5.6592    4.9897    2.8871 O   0  0  0  0  0
    4.2811    6.8418    1.9605 O   0  0  0  0  0
    5.1342    7.3198    0.7222 P   0  0  0  0  0
    4.6999    6.8167   -0.6155 O   0  0  0  0  0
    4.8757    8.9134    0.7670 O   0  0  0  0  0
    6.6778    7.2398    1.0455 O   0  0  0  0  0
    7.3323    7.8433    2.3582 P   0  0  0  0  0
    6.8020    7.3400    3.6586 O   0  0  0  0  0
    8.8971    7.6037    2.1474 O   0  0  0  0  0
    7.2413    9.4229    2.1493 O   0  0  0  0  0
    0.0740    4.1675   -0.7028 O   0  0  0  0  0
   -1.3819    3.9403    2.6150 O   0  0  0  0  0
    0.6130    0.9335    5.9018 H   0  0  0  0  0
    0.9830    2.3977    3.9570 H   0  0  0  0  0
   -2.0037   -1.3282    3.5378 H   0  0  0  0  0
    0.0547    1.6273    0.5988 H   0  0  0  0  0
   -1.8035    3.1300    0.7698 H   0  0  0  0  0
   -0.3322    5.4576    0.8407 H   0  0  0  0  0
    1.2899    4.6208    2.4035 H   0  0  0  0  0
    2.4419    5.6715    0.3622 H   0  0  0  0  0
    2.6407    4.0381   -0.2930 H   0  0  0  0  0
    5.9625    5.4006    3.7262 H   0  0  0  0  0
    4.4213    9.1700   -0.0636 H   0  0  0  0  0
    9.4209    7.9598    2.8856 H   0  0  0  0  0
    6.3161    9.7406    2.1114 H   0  0  0  0  0
   -0.7837    4.3816   -1.1113 H   0  0  0  0  0
   -2.1299    4.5343    2.4304 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>
CHEMBL484494

>  <PubChem CID>
44586006

>  <Formula>
C9H15N2O14P3S

>  <Molecular Weight>
500.200000

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

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

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

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

>  <InChI Key>
KHYOUGAATNYCAZ-CCXZUQQUSA-N

