
 BDBM50303343

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.8125    1.4683   -4.0102 C   0  0  0  0  0
    4.4915    1.5661   -2.6586 C   0  0  0  0  0
    5.7080    2.2713   -2.8078 O   0  0  0  0  0
    6.4785    2.6150   -1.4006 P   0  0  0  0  0
    5.6375    3.6905   -0.7452 O   0  0  0  0  0
    6.6908    1.2803   -0.7242 O   0  0  0  0  0
    7.8209    3.2049   -2.0312 O   0  0  0  0  0
    9.0942    3.9107   -1.3827 P   0  0  0  0  0
    9.8669    3.0261   -0.4363 O   0  0  0  0  0
    9.8798    4.6118   -2.4837 O   0  0  0  0  0
    8.3995    5.1000   -0.5151 O   0  0  0  0  0
    9.2468    5.8468    0.3371 C   0  0  0  0  0
   10.2352    6.6807   -0.4641 C   0  0  0  0  0
    9.6076    7.4933   -1.6003 C   0  0  0  0  0
   10.7622    8.4208   -1.9311 C   0  0  0  0  0
   11.3003    8.7451   -0.5111 C   0  0  0  0  0
   10.9278    7.6479    0.3643 O   0  0  0  0  0
   12.7632    9.0172   -0.4360 N   0  0  0  0  0
   13.5936    8.0490    0.1184 C   0  0  0  0  0
   14.9195    8.1806    0.1953 C   0  0  0  0  0
   15.5450    9.3841   -0.3550 C   0  0  0  0  0
   16.7573    9.5674   -0.2942 O   0  0  0  0  0
   14.6851   10.2856   -0.9142 N   0  0  0  0  0
   13.3113   10.1861   -0.9705 C   0  0  0  0  0
   12.4982   11.4952   -1.6359 S   0  0  0  0  0
   11.7414    7.7709   -2.7639 O   0  0  0  0  0
    8.4743    8.2528   -1.1556 O   0  0  0  0  0
    2.8910    0.8829   -3.9421 H   0  0  0  0  0
    4.4758    0.9994   -4.7445 H   0  0  0  0  0
    3.5679    2.4652   -4.3915 H   0  0  0  0  0
    4.6974    0.5606   -2.2786 H   0  0  0  0  0
    3.8369    2.0851   -1.9510 H   0  0  0  0  0
    9.7733    5.1850    1.0338 H   0  0  0  0  0
    8.6195    6.4932    0.9605 H   0  0  0  0  0
   11.0177    6.0216   -0.8575 H   0  0  0  0  0
    9.2928    6.9027   -2.4616 H   0  0  0  0  0
   10.4359    9.3268   -2.4497 H   0  0  0  0  0
   10.7738    9.6191   -0.1088 H   0  0  0  0  0
   13.1270    7.1484    0.5078 H   0  0  0  0  0
   15.5583    7.4292    0.6375 H   0  0  0  0  0
   15.1020   11.1155   -1.3055 H   0  0  0  0  0
   11.4490    6.8442   -2.9108 H   0  0  0  0  0
    7.7701    7.5797   -1.0309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 38  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
M  CHG  2   6  -1  10  -1
M  END

>  <Chemical Name>
BDBM50303343

>  <PubChem CID>
91933954

>  <Formula>
C11H16N2O11P2S-2

>  <Molecular Weight>
446.260000

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

>  <XlogP>
-3.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=S)O)O

>  <Isomeric SMILES>
CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=S)O)O

>  <InChI Std. ID>
InChI=1S/C11H18N2O11P2S/c1-2-21-25(17,18)24-26(19,20)22-5-6-8(15)9(16)10(23-6)13-4-3-7(14)12-11(13)27/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,17,18)(H,19,20)(H,12,14,27)/p-2/t6-,8-,9-,10-/m1/s1

>  <InChI Key>
PSAFLSKQZCIAOS-PEBGCTIMSA-L

