684
  -OEChem-05302104122D

 62 64  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
    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
    6.0010   -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
    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
   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
    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  3  0  0  0  0  0  0  0  0  0
    8.5991    1.4767    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1818    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818    2.6791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -5.0233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -4.5233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -4.5233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -3.5233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.5233    0.0000 C   0  0  3  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
    9.5007    4.4017    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
    9.9075    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
    9.3197    6.1242    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
    8.0791    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967    1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6834    2.1775    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
    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
    6.0010   -5.6433    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
   12.1064    4.6756    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
    9.8213    6.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    6.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    5.7598    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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 54  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 57  1  0  0  0  0
 13 61  1  0  0  0  0
 14 33  2  0  0  0  0
 15 62  1  0  0  0  0
 18 35  2  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 30  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  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 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
978

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAADBTxgAcDCAPABxCIQgFWUICAAAAAAAAAAAEIAECREAIAgQAOQAAPByIHAMHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl) hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YSYKRGRSMLTJNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-5.5

> <PUBCHEM_EXACT_MASS>
564.07575674

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N2O16P2

> <PUBCHEM_MOLECULAR_WEIGHT>
564.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.07575674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
24  19  3
19  32  8
19  33  8
20  33  8
20  35  8
22  30  3
28  31  3
32  34  8
34  35  8
21  5  3
29  6  3
25  7  3
26  8  3
27  9  3

$$$$
