445132
  -OEChem-05062417132D

 35 36  0     1  0  0  0  0  0999 V2000
    6.8909   -3.1217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7208   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    3.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    2.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 16 12  1  6  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  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 25  1  0  0  0  0
 17 18  1  6  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxAIQAEQEIAAAAAAAAAAAAEIAACDEAoIwAAOQAAPFyKTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxohexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)-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-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[2,4,6-tris(oxidanylidene)-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-triketohexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AODYJUNLDJOADV-YXZULKJRSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
340.03078161

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
340.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.03078161

> <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>
16  12  6
17  18  6
14  3  5
15  4  5

$$$$