445675
  -OEChem-05302104242D

 66 68  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
    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
    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
    7.7331   -0.0233    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
    6.0010   -1.0233    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
    5.0010   -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
    6.3671    0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5233    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
    6.0010   -5.0233    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
    5.1350   -4.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.0233    0.0000 C   0  0  2  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
    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
    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
    6.8671   -4.5233    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
    7.7331   -5.0233    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
    5.6720   -4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -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
   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
    3.4030   -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
    6.0010   -5.6433    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
   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
    8.8841    4.3369    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
   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
    7.4231   -5.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -4.4864    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  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  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 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31  5  1  6  0  0  0
 24  6  1  1  0  0  0
  6 54  1  0  0  0  0
 25  7  1  6  0  0  0
  7 55  1  0  0  0  0
 26  8  1  6  0  0  0
  8 56  1  0  0  0  0
 27  9  1  6  0  0  0
  9 57  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 59  1  0  0  0  0
 13 65  1  0  0  0  0
 15 34  2  0  0  0  0
 16 66  1  0  0  0  0
 17 36  2  0  0  0  0
 19 39  2  0  0  0  0
 29 20  1  1  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 23 21  1  6  0  0  0
 21 36  1  0  0  0  0
 21 53  1  0  0  0  0
 22 34  1  0  0  0  0
 22 39  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 32  1  1  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 33  1  1  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACDzxgAcDCAPABxCIQCFWUICAAAAAAgAIAIAIAECTEAIAgAAPQAAPFyKXAMHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(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] hydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFTYTUAZOPRMMI-CFRASDGPSA-N

> <PUBCHEM_XLOGP3_AA>
-6.6

> <PUBCHEM_EXACT_MASS>
607.08157040

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27N3O17P2

> <PUBCHEM_MOLECULAR_WEIGHT>
607.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
300

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
607.08157040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
29  20  5
20  34  8
20  35  8
23  21  6
22  34  8
22  39  8
28  32  5
30  33  5
35  37  8
37  39  8
31  5  6
24  6  5
25  7  6
26  8  6
27  9  6

$$$$
