69967615
  -OEChem-05052405152D

 33 34  0     1  0  0  0  0  0999 V2000
    3.3590   -2.4422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -3.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.8011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.7377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -1.7377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4413   -0.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5290   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -2.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -0.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -1.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -2.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    0.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -3.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  2  0  0  0  0
  9 20  2  0  0  0  0
 15 10  1  1  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  1  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69967615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECBEAIAgAAOQAAPFyIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,5S)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXKGKXYIAAKOCT-SXSZQIEUSA-N

> <PUBCHEM_XLOGP3>
-2.6

> <PUBCHEM_EXACT_MASS>
308.04095237

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
308.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](O[C@H](C1OP(=O)(O)O)CO)N2C=CC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.04095237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15  10  5
10  17  8
10  18  8
11  17  8
11  20  8
14  16  5
18  19  8
19  20  8
12  3  3

$$$$