22795084
  -OEChem-05122400322D

 39 40  0     1  0  0  0  0  0999 V2000
    5.0298   -0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -3.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -1.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -3.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -4.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -4.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502   -3.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020   -3.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -2.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
  2 18  1  0  0  0  0
 13  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
 15  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  6  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22795084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCAAACBThgAYDCAJABgAoABKxPAAQAAEAAAAWAAAYAACDEAIAgAAOQAAHHgITAADwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxyoxolan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxyoxolan-2-yl]methyl acetate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O7/c1-5(17)21-4-7-10(22-6(2)18)9(19)11(23-7)16-12(20)15-8(13)3-14-16/h3,7,9-11,19H,4H2,1-2H3,(H2,13,15,20)/t7-,9+,10-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDDKSDBEOIRVOM-APHKKCJPSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
328.10189886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
328.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(O1)N2C(=O)N=C(C=N2)N)O)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C(=O)N=C(C=N2)N)O)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.10189886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  22  8
14  16  6
19  22  8
12  2  5
13  3  6
15  8  6
8  17  8
8  9  8
9  19  8

$$$$