50313
  -OEChem-05142410122D

 28 29  0     1  0  0  0  0  0999 V2000
    2.0280    2.4571    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7601   -0.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9511   -1.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2601   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  1  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
 11  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  6  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOQAAAgAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAwCAAACBTjgAYBAAPABgCIAAFWUACAAAAAAAAAAAAIAECBEAIAgAAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-iodopyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3S,4R,5R)-3-fluoranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-iodanyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPVFGAYTKQKGBM-BYPJNBLXSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
371.96185

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10FIN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
372.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)F)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)I

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.96185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  6
16  17  8
17  18  8
12  2  6
10  4  5
11  8  6
8  15  8
8  16  8
9  15  8
9  18  8

$$$$