66535
  -OEChem-04252421322D

 35 36  0     1  0  0  0  0  0999 V2000
    3.5398   -3.0781    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -4.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -3.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.4933    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  1  0  0  0
 14  4  1  1  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
 16 10  1  6  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 17  1  6  0  0  0
 15 24  1  0  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>
66535

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/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>
UOOOPKANIPLQPU-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-3.8

> <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)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(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>
16  10  6
10  18  8
10  19  8
11  19  8
11  21  8
15  17  6
18  20  8
20  21  8
13  3  5
14  4  5

$$$$