54119749
  -OEChem-05052412532D

 29 30  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
    6.1788   -0.3021    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
    5.3128   -1.8021    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
    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  2  0  0  0  0  0  0  0  0  0
    4.9467    2.2367    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
    4.4467    0.6979    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
    5.3128   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.8021    0.0000 C   1  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
    6.6676    1.3915    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
    3.0438   -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
    3.9098   -3.6121    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
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 24  1  0  0  0  0
 11  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  6  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  ISO  1  16  13
M  END
> <PUBCHEM_COMPOUND_CID>
54119749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgAoAAABNAAAAAEAAAABAAAIAACDEAIAiAAOQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-(613C)1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-(613C)1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-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]-(6<SUP>13</SUP>C)1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(613C)1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-(613C)1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-(613C)s-triazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1/i2+1

> <PUBCHEM_IUPAC_INCHIKEY>
NMUSYJAQQFHJEW-LEUDCTHMSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
245.08412433

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
245.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
[13CH]1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.08412433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  6
10  2  5
11  3  5
13  6  6
6  15  8
6  16  8
7  15  8
7  17  8
8  16  8
8  17  8

$$$$