7339
  -OEChem-05302104162D

 35 35  0     1  0  0  0  0  0999 V2000
    7.9670    0.6233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.0800    0.9323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.9104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    1.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451    0.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0770    2.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    2.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350    0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -1.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1900   -0.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990   -1.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8080   -0.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2389   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -1.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -2.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1367   -0.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    2.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105    2.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
 21  5  1  6  0  0  0
 18  6  1  6  0  0  0
  6 29  1  0  0  0  0
 20  7  1  6  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  1  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSwgAMACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PQGCEDQWHSBAJP-TXICZTDVSA-N

> <PUBCHEM_XLOGP3_AA>
-5.8

> <PUBCHEM_EXACT_MASS>
389.95181608

> <PUBCHEM_MOLECULAR_FORMULA>
C5H13O14P3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.07

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

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

> <PUBCHEM_CACTVS_TPSA>
230

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.95181608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
19  22  5
21  5  6
18  6  6
20  7  6

$$$$
