13804
  -OEChem-04192419222D

 57 58  0     1  0  0  0  0  0999 V2000
    6.8909   -2.2199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -2.9244    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -2.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -3.9189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378   -4.3334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0868    3.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.7064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    0.2446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -0.7064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.8324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256   -5.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4469   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288   -4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073   -3.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240   -5.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900   -5.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7272   -4.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8113   -4.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484   -3.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0824   -3.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4644   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272   -5.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -5.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -3.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -4.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    5.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    5.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
 18  4  1  1  0  0  0
  4 38  1  0  0  0  0
 19  5  1  1  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  7 29  1  0  0  0  0
  9 25  2  0  0  0  0
 10 55  1  0  0  0  0
 21 14  1  6  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  2  0  0  0  0
 17 31  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  6  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  2  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  CHG  2  12  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
13804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYDAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] 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-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZZPDXZPRHQOCG-OJAKKHQRSA-N

> <PUBCHEM_XLOGP3>
-4

> <PUBCHEM_EXACT_MASS>
488.10733165

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26N4O11P2

> <PUBCHEM_MOLECULAR_WEIGHT>
488.32

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

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

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.10733165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
21  14  6
14  24  8
14  25  8
16  25  8
16  31  8
20  22  6
24  30  8
30  31  8
18  4  5
19  5  5

$$$$