53708587
  -OEChem-05042402112D

 63 65  0     1  0  0  0  0  0999 V2000
    4.8791    1.2318    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9106    2.6678    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9420    4.1037    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7791   -1.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9495   -3.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -4.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    0.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    2.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    4.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    5.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   -0.6940    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   10.1996    0.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    2.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487   -0.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8335   -1.5601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9104   -1.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8281   -1.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9201   -1.6274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0360   -2.6427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7464   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1699   -3.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4675   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -1.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -1.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632   -1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   -3.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -0.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5911   -3.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9306   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154   -4.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6839   -4.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9306    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -3.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2399   -1.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143   -3.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0871   -5.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    2.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    5.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 31  1  0  0  0  0
  5 26  1  0  0  0  0
  5 32  1  0  0  0  0
 27  6  1  6  0  0  0
  6 53  1  0  0  0  0
 28  7  1  1  0  0  0
  7 54  1  0  0  0  0
 29  8  1  6  0  0  0
  8 55  1  0  0  0  0
 30  9  1  6  0  0  0
  9 56  1  0  0  0  0
 10 34  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 57  1  0  0  0  0
 14 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 34  1  0  0  0  0
 23 38  2  0  0  0  0
 24 38  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  6  0  0  0
 26 28  1  0  0  0  0
 26 40  1  6  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  1  0  0  0  0
 29 43  1  0  0  0  0
 30 32  1  0  0  0  0
 30 44  1  0  0  0  0
 31 35  1  1  0  0  0
 31 45  1  0  0  0  0
 32 36  1  1  0  0  0
 32 46  1  0  0  0  0
 33 37  2  0  0  0  0
 33 47  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
 36 50  1  0  0  0  0
 36 51  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
M  CHG  1  22   1
M  END
> <PUBCHEM_COMPOUND_CID>
53708587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPgMAAAAAAAAAAAAAAAAAASJAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgKTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-oxo-1-pyrimidin-1-iumyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[4-amino-1-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24N3O18P3/c15-7-1-2-17(14(23)16-7,12-10(21)8(19)5(3-18)32-12)13-11(22)9(20)6(33-13)4-31-37(27,28)35-38(29,30)34-36(24,25)26/h1-2,5-6,8-13,18-22H,3-4H2,(H5-,15,16,23,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,9-,10+,11-,12-,13-,17?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACSMAYBGLWJEOT-GCCQTDAMSA-O

> <PUBCHEM_XLOGP3_AA>
-7.6

> <PUBCHEM_EXACT_MASS>
616.03459695

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25N3O18P3+

> <PUBCHEM_MOLECULAR_WEIGHT>
616.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C[N+](C(=O)N=C1N)(C2C(C(C(O2)CO)O)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C[N+](C(=O)N=C1N)([C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
335

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
616.03459695

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  33  3
25  39  6
26  40  6
31  35  5
32  36  5
27  6  6
28  7  5
29  8  6
30  9  6

$$$$