154572856
  -OEChem-04292400372D

 56 58  0     1  0  0  0  0  0999 V2000
    6.0010    0.4825    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.9824    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.6761   -2.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -4.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -5.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -6.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -4.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -6.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -2.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3671   -3.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.0176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671   -3.5564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    3.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    5.4824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    3.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    4.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481   -5.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5372   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304   -5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -3.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    5.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -4.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2015   -3.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    6.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837   -6.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1538   -5.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.1164    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
 21  4  1  6  0  0  0
  4 47  1  0  0  0  0
 22  5  1  6  0  0  0
  5 48  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
 29  8  1  6  0  0  0
 26  9  1  1  0  0  0
  9 50  1  0  0  0  0
 27 10  1  1  0  0  0
 10 51  1  0  0  0  0
 28 11  1  6  0  0  0
 11 52  1  0  0  0  0
 13 31  2  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 18 34  2  0  0  0  0
 24 19  1  1  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 31  1  0  0  0  0
 20 34  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  1  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 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 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 32 33  2  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154572856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
916

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPgMAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACBTxgAcBCAPABxCIQCFWUICAAAAAAgAIAAAIAECTEAIAgAAOQAAPFyIXAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-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,3S,4S,5R)-3,4,5-trihydroxy-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>S</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-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,3S,4S,5R)-3,4,5-trihydroxyoxan-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,3S,4S,5R)-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,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQQDLYVHOTZLOR-CNLWYJPWSA-N

> <PUBCHEM_XLOGP3_AA>
-6.6

> <PUBCHEM_EXACT_MASS>
536.04445661

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N2O16P2

> <PUBCHEM_MOLECULAR_WEIGHT>
536.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(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>
C1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.04445661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
27  10  5
28  11  6
24  19  5
19  31  8
19  32  8
20  31  8
20  34  8
23  25  5
32  33  8
33  34  8
21  4  6
22  5  6
29  8  6
26  9  5

$$$$
