6030
  -OEChem-05302104152D

 34 35  0     1  0  0  0  0  0999 V2000
    6.8909   -3.1217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
 14  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 21  2  0  0  0  0
 16 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  6  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJJCXFVJDGTHFX-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-3.6

> <PUBCHEM_EXACT_MASS>
324.03586699

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
324.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.03586699

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
16  11  6
11  18  8
11  19  8
12  18  8
12  21  8
15  17  6
19  20  8
20  21  8
13  3  5
14  4  5

$$$$
