68199001
  -OEChem-05082409062D

 34 35  0     1  0  0  0  0  0999 V2000
    3.6377    1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    2.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9467    2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4467    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467    2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    0.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926    1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
 13  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68199001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDCANABgAoAACRPAAAAAEAAAABAAAIAACDEAIAiAAPQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>R</I>)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,5R)-2-(4-azanyl-2-oxidanylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,5R)-2-(4-amino-2-keto-s-triazin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O6/c1-4(16)19-7-6(17)5(2-15)20-8(7)14-3-12-9(11)13-10(14)18/h3,5-8,15,17H,2H2,1H3,(H2,11,13,18)/t5-,6?,7?,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQYGCNNLVAUSKJ-LFHVAVFRSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
286.09133418

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C(OC1N2C=NC(=NC2=O)N)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1[C@@H](O[C@@H](C1O)CO)N2C=NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.09133418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  15  6
11  2  3
12  3  3
13  7  6
7  16  8
7  17  8
8  16  8
8  20  8
9  17  8
9  20  8

$$$$