65533
  -OEChem-05302104182D

 29 29  0     1  0  0  0  0  0999 V2000
    6.0010    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 14  1  0  0  0  0
  2 15  1  0  0  0  0
 11  3  1  1  0  0  0
  3 24  1  0  0  0  0
 15  4  1  6  0  0  0
 12  5  1  6  0  0  0
  5 25  1  0  0  0  0
 13  6  1  6  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  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 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  1  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXXFSFRBOHSIMQ-VFUOTHLCSA-N

> <PUBCHEM_XLOGP3>
-3.8

> <PUBCHEM_EXACT_MASS>
260.02971899

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
260.14

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

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.02971899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
14  16  5
11  3  5
15  4  6
12  5  6
13  6  6

$$$$
