68903603
  -OEChem-05142407592D

 55 55  0     1  0  0  0  0  0999 V2000
    1.4030    1.4030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    7.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    5.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    5.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    8.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   11.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    8.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8881   10.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    7.1620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5221    6.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221    7.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5221    6.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1098    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   10.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    6.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    5.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    8.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    6.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    5.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    4.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    7.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    4.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    8.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    5.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   10.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   10.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 35  1  0  0  0  0
 16  4  1  1  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 49  1  0  0  0  0
  6 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 17 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 52  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 26  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
68903603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYDAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione;trimethyl(2-phosphonooxyethyl)ammonium

> <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;trimethyl(2-phosphonooxyethyl)azanium

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;trimethyl(2-phosphonooxyethyl)azanium

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;trimethyl(2-phosphonooxyethyl)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)4-5-10-11(7,8)9/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);4-5H2,1-3H3,(H-,7,8,9)/p+1/t4-,6-,7-,8-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEULBZGEWKCGPC-IAIGYFSYSA-O

> <PUBCHEM_EXACT_MASS>
428.14340606

> <PUBCHEM_MOLECULAR_FORMULA>
C14H27N3O10P+

> <PUBCHEM_MOLECULAR_WEIGHT>
428.35

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOP(=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>
186

> <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>
0

> <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  12  6
12  21  8
12  22  8
14  21  8
14  28  8
18  19  6
22  27  8
27  28  8
15  3  5
16  4  5

$$$$