101544
  -OEChem-05142414422D

 35 36  0     1  0  0  0  0  0999 V2000
    6.9500   -1.6458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931   -2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191   -0.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808   -2.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9467   -2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4467   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467   -2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -1.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  2  0  0  0  0
 15 10  1  1  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQUAKORMLHPSLZ-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-3.2

> <PUBCHEM_EXACT_MASS>
323.05185141

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
323.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.05185141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15  10  5
10  18  8
10  19  8
11  19  8
11  21  8
16  17  5
18  20  8
20  21  8
13  3  6
14  4  6

$$$$