439452
  -OEChem-05302104222D

 27 27  0     1  0  0  0  0  0999 V2000
    6.8671   -1.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
 11  3  1  6  0  0  0
  3 23  1  0  0  0  0
 13  4  1  1  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
 14  6  1  6  0  0  0
  6 25  1  0  0  0  0
  7 16  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  1  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAABxAIQACQCIIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-2-oxanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R)-3,4,5-tris(oxidanyl)-6-oxidanylidene-oxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-keto-tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJOJIVNDFQSGAB-SQOUGZDYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
258.01406892

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
258.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(=O)O1)O)O)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.01406892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  15  5
11  3  6
13  4  5
14  6  6

$$$$
