119119
  -OEChem-05092400322D

 43 44  0     1  0  0  0  0  0999 V2000
    4.1349   -1.7799    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3159   -3.5025    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.4970   -5.2251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -2.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -1.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -4.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -3.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -6.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -5.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3660    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9538   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    0.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    2.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -3.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 38  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 22 16  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  6  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABRCoQCJmdICAAAEAAgAIAAAYABCBAAIAgAAOAAAEFgICAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARLKCWCREKRROD-POYBYMJQSA-N

> <PUBCHEM_XLOGP3>
-5.5

> <PUBCHEM_EXACT_MASS>
450.99468395

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N3O12P3

> <PUBCHEM_MOLECULAR_WEIGHT>
451.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
228

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.99468395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
22  16  6
16  24  8
16  25  8
17  25  8
17  27  8
19  23  6
24  26  8
26  27  8

$$$$