66886360
  -OEChem-05112423342D

 32 32  0     1  0  0  0  0  0999 V2000
    4.7116    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3296    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0206    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5206    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4328    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6869    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
 11  2  1  1  0  0  0
  2 26  1  0  0  0  0
 12  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 14  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 18  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  6  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66886360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <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]-1,3,5-triazin-2-one;hydrate

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

> <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]-1,3,5-triazin-2-one;hydrate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.H2O/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);1H2/t3-,4-,5-,6-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKUSNCYRWQCHQO-MVNLRXSJSA-N

> <PUBCHEM_EXACT_MASS>
262.09133418

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
262.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.09133418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  6
11  2  5
12  3  5
14  7  6
7  16  8
7  17  8
8  16  8
8  18  8
9  17  8
9  18  8

$$$$