17473
  -OEChem-05302104172D

 59 61  0     1  0  0  0  0  0999 V2000
    7.1962   -0.5233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.0233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.0327    2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378    6.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    3.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    1.0700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5109    1.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    1.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0109    2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -5.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -4.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -4.5233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -3.5233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4121    3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366    5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2311    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300    2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    4.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355    4.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721    5.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 23  5  1  6  0  0  0
  5 49  1  0  0  0  0
 24  6  1  6  0  0  0
  6 50  1  0  0  0  0
  7 30  1  0  0  0  0
 31  8  1  6  0  0  0
 27  9  1  1  0  0  0
  9 52  1  0  0  0  0
 28 10  1  6  0  0  0
 10 53  1  0  0  0  0
 29 11  1  6  0  0  0
 11 54  1  0  0  0  0
 13 35  1  0  0  0  0
 13 57  1  0  0  0  0
 14 33  2  0  0  0  0
 15 35  2  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 20 37  2  0  0  0  0
 26 21  1  1  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
 22 37  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 30  1  1  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 35  1  1  0  0  0
 32 48  1  0  0  0  0
 34 36  2  0  0  0  0
 34 51  1  0  0  0  0
 36 37  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACBTxgAcBCAPABxCIQCHWWIKAAAAAAgAIAAFIAECTEBYAgAQOQAAPNyIXAMH6fAZAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[[(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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDYANYHVCAPMJV-LXQIFKJMSA-N

> <PUBCHEM_XLOGP3_AA>
-6.4

> <PUBCHEM_EXACT_MASS>
580.03428585

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N2O18P2

> <PUBCHEM_MOLECULAR_WEIGHT>
580.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
309

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.03428585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
28  10  6
29  11  6
26  21  5
21  33  8
21  34  8
22  33  8
22  37  8
25  30  5
32  35  5
34  36  8
36  37  8
23  5  6
24  6  6
31  8  6
27  9  5

$$$$
