69650568
  -OEChem-04162412222D

 37 34  0     1  0  0  0  0  0999 V2000
    8.3996    3.0389    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317    3.0389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3996    4.7710    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.6676    3.0389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0298    2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    6.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    3.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5336    2.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8996    3.9049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8996    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    5.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    2.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    4.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    5.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    5.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 17  6  1  1  0  0  0
  6 32  1  0  0  0  0
 18  7  1  1  0  0  0
  7 33  1  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  6  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  6   2   1   3   1   4   1  11  -1  12  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
69650568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPDIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABhCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione;phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphate

> <PUBCHEM_IUPAC_NAME>
trisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2O6.3Na.H3O4P/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;1-5(2,3)4/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);;;;(H3,1,2,3,4)/q;3*+1;/p-3/t4-,6-,7-,8-;;;;/m1..../s1

> <PUBCHEM_IUPAC_INCHIKEY>
NDZFDJWHRXMTDH-ODQFIEKDSA-K

> <PUBCHEM_EXACT_MASS>
407.99226443

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2Na3O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
408.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
206

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.99226443

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  15  6
15  22  8
15  23  8
16  22  8
16  25  8
20  21  6
23  24  8
24  25  8
17  6  5
18  7  5

$$$$