3081444
  -OEChem-05302104252D

 28 28  0     1  0  0  0  0  0999 V2000
    7.7331    0.6550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  1  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
    3.4030   -0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1300    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
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
 10  3  1  6  0  0  0
  3 24  1  0  0  0  0
 11  4  1  1  0  0  0
  4 25  1  0  0  0  0
 13  5  1  6  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  1  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAABxAAQAAAAIAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13O8P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KAJAXXUCVJFKFM-SLPGGIOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
244.03480437

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
244.14

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.03480437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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
10  3  6
11  4  5
13  5  6

$$$$
