1055
  -OEChem-05302104132D

 28 28  0     0  0  0  0  0  0999 V2000
    7.7331   -0.0600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  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
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACCAADAzhngYuhpIIExCgQxRnRISCgCAxYCAA2CA9TJgKN2LSkZOEcAhnwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-hydroxy-6-methyl-4-methylol-3-pyridyl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WHOMFKWHIQZTHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.9

> <PUBCHEM_EXACT_MASS>
249.04022410

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
249.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CO)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CO)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.04022410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  15  8
12  13  8
8  13  8
8  15  8
9  10  8
9  12  8

$$$$
