8629
  -OEChem-05302104162D

 60 62  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.5233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.7036    2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087    6.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    3.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4898    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5127    1.0700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1818    1.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    1.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6818    2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -5.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.5233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.5233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0830    3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9075    5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1115    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    4.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    4.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5430    5.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.3427    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 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 22  5  1  6  0  0  0
  5 50  1  0  0  0  0
 23  6  1  6  0  0  0
  6 51  1  0  0  0  0
 30  7  1  6  0  0  0
 26  8  1  1  0  0  0
  8 52  1  0  0  0  0
 27  9  1  6  0  0  0
  9 53  1  0  0  0  0
 10 31  1  0  0  0  0
 28 11  1  6  0  0  0
 11 55  1  0  0  0  0
 13 32  1  0  0  0  0
 13 58  1  0  0  0  0
 14 33  2  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 19 36  2  0  0  0  0
 25 20  1  1  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  1  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  1  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 34 35  2  0  0  0  0
 34 54  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
964

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACBTxgAcBCAPABxCIQCFWUICAAAAAAgAIAAAIAECTEAIAgAAOQAAPFyIXAMHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen 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]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <PUBCHEM_XLOGP3>
-6.3

> <PUBCHEM_EXACT_MASS>
566.05502130

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N2O17P2

> <PUBCHEM_MOLECULAR_WEIGHT>
566.30

> <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)CO)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)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
292

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
566.05502130

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  11  6
25  20  5
20  33  8
20  34  8
21  33  8
21  36  8
24  31  5
29  32  5
34  35  8
35  36  8
22  5  6
23  6  6
30  7  6
26  8  5
27  9  6

$$$$
