21089
  -OEChem-04192408512D

 36 37  0     1  0  0  0  0  0999 V2000
    6.8909   -3.6817    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -4.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.8707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -1.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -2.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    3.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -4.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -2.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    4.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
  3 29  1  0  0  0  0
 15  4  1  1  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 17 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  6  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAUCCAACBThgAYBAANQBxCoQCJmdICAAAEAAgAoAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1-pyrimidinyl]-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-keto-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DYOUVDKCXLKHKY-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
339.04676603

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
339.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.04676603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  11  6
11  19  8
11  20  8
12  20  8
12  22  8
16  18  6
19  21  8
21  22  8
14  3  5
15  4  5

$$$$