60613
  -OEChem-05302104182D

 32 32  0     1  0  0  0  0  0999 V2000
    3.4030   -3.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  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 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHggQCCAACBThgAYBAANABhCoQCJmdICAAAEAAgAIAAAYABCDEAAAAAAFQAACFgITAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S)-1-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-[(4-amino-2-keto-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWFCHDSQECPREK-LURJTMIESA-N

> <PUBCHEM_XLOGP3_AA>
-3.6

> <PUBCHEM_EXACT_MASS>
279.06202217

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
279.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.06202217

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  17  8
17  18  8
11  2  6
8  15  8
8  16  8
9  16  8
9  18  8

$$$$
