68903600
  -OEChem-05092415282D

 51 52  0     1  0  0  0  0  0999 V2000
    6.8909   -2.3244    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.7366    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -3.7334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0868    3.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    0.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -0.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -3.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1601   -4.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -4.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -4.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -2.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -2.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149   -4.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -3.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852   -3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -5.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -4.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676   -2.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8862   -2.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -2.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
  3 34  1  0  0  0  0
 15  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
 10 27  2  0  0  0  0
 17 11  1  6  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  6  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
68903600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYDAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24N3O9P/c1-17(2,3)6-7-24-27(22,23)25-8-9-11(19)12(20)13(26-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H-,15,18,21,22,23)/t9-,11-,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PLTJYRODFHPPPN-OJAKKHQRSA-N

> <PUBCHEM_XLOGP3>
-3.1

> <PUBCHEM_EXACT_MASS>
409.12501635

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24N3O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
409.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.12501635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  11  6
11  20  8
11  21  8
13  20  8
13  27  8
16  18  6
21  26  8
26  27  8
14  3  5
15  4  5

$$$$