23724469
  -OEChem-04292400372D

 59 61  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
    7.7331   -0.0233    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
    6.0010   -1.0233    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  3  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  2  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  2  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
    2.8469   -2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.5602    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
    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
   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
    7.3110   -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 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2  8  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 23  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
 21  5  1  6  0  0  0
  5 50  1  0  0  0  0
 22  6  1  6  0  0  0
  6 51  1  0  0  0  0
 29  7  1  6  0  0  0
  8 30  1  0  0  0  0
 25  9  1  6  0  0  0
  9 53  1  0  0  0  0
 26 10  1  1  0  0  0
 10 54  1  0  0  0  0
 27 11  1  6  0  0  0
 11 55  1  0  0  0  0
 13 32  2  0  0  0  0
 14 58  1  0  0  0  0
 15 59  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 32  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 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 30  1  1  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  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 31  1  6  0  0  0
 28 43  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
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 33 34  2  0  0  0  0
 33 52  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
948

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACBTxgAcDCAPABxCIQCFWUICAAAAAAgAIAAAIAECTEAIAgAAOQAAPFyIXAMHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<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>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13?,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DRDCJEIZVLVWNC-YUJZQKNVSA-N

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
550.06010668

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N2O16P2

> <PUBCHEM_MOLECULAR_WEIGHT>
550.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.06010668

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
26  10  5
27  11  6
24  19  3
19  32  8
19  33  8
20  32  8
20  35  8
23  30  5
28  31  6
33  34  8
34  35  8
21  5  6
22  6  6
29  7  6
25  9  6

$$$$
