68384854
  -OEChem-04242412402D

 31 32  0     1  0  0  0  0  0999 V2000
    3.4600    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    2.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    3.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.8613    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7690    1.8123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690    1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1812    2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    1.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -0.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    1.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    2.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    0.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    3.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    4.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0365    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 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
 13  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 21  1  0  0  0  0
 14 15  1  6  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68384854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgAoAAAANAAAAAEAAAABAAAIAACDEAIAiAAOQAAHBwITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,6-diamino-1-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME>
4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-bis(azanyl)-1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13N5O5/c9-6-11-7(10)13(8(17)12-6)5-4(16)3(15)2(1-14)18-5/h2-5,14-16H,1H2,(H4,9,10,11,12,17)/t2-,3?,4?,5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHBIDXKTBPRKSK-OGJMQGSBSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
259.09166853

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
259.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)N2C(=NC(=NC2=O)N)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1C(C([C@@H](O1)N2C(=NC(=NC2=O)N)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.09166853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  6  6
6  16  8
6  17  8
7  16  8
7  18  8
8  17  8
8  18  8

$$$$