105021
  -OEChem-05302104202D

 34 34  0     1  0  0  0  0  0999 V2000
    5.8031    1.5231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -2.2337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    1.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    2.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    0.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7208   -0.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -0.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6330    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    3.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    2.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -2.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   -1.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  7  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 15  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  5 28  1  0  0  0  0
 17  6  1  1  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  6  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YXWOAJXNVLXPMU-ZXXMMSQZSA-N

> <PUBCHEM_XLOGP3_AA>
-5

> <PUBCHEM_EXACT_MASS>
339.99604987

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O12P2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.12

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

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

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.99604987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
18  20  6
15  4  6
16  5  6
17  6  5

$$$$
