68903598
  -OEChem-05132406362D

 55 55  0     1  0  0  0  0  0999 V2000
    1.4030    0.9030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    7.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    5.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    5.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    8.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   11.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5890    8.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   10.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    7.1620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0890    6.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5890    7.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0890    6.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6768    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.4030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   10.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    6.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    6.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    8.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    6.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    5.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    4.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    7.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    4.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    2.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    8.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    5.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   10.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   10.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.7690    0.0000 H   0  0  0  0  0  0  0  0  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
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 38  1  0  0  0  0
 16  4  1  1  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  2  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 11 28  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 17 13  1  6  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  6  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
68903598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHggQCCAACBTpgAYDAAPABhCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphono-ethyl)-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl)-trimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl)-trimethylazanium

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl)-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione;trimethyl-(2-oxidanyl-2-phosphono-ethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;(2-hydroxy-2-phosphono-ethyl)-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2O6.C5H14NO4P/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-6(2,3)4-5(7)11(8,9)10/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t4-,6-,7-,8-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGCVEGRWDDKLMK-IAIGYFSYSA-O

> <PUBCHEM_EXACT_MASS>
428.14340606

> <PUBCHEM_MOLECULAR_FORMULA>
C14H27N3O10P+

> <PUBCHEM_MOLECULAR_WEIGHT>
428.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC(O)P(=O)(O)O.C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC(O)P(=O)(O)O.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.14340606

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  13  6
13  25  8
13  26  8
14  25  8
14  28  8
18  19  6
26  27  8
27  28  8
15  3  5
16  4  5
21  6  3

$$$$