69998886
  -OEChem-04242408052D

 65 67  0     1  0  0  0  0  0999 V2000
   11.5585    0.8090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    2.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    1.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9707    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    4.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    4.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    6.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    5.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    7.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    7.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0794    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3884    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8884    3.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208    1.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    2.8148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    1.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.4026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9762    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4189    1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528    0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    5.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    4.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    6.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    8.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4253    8.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7629    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3027    2.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    7.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    7.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 21  4  1  1  0  0  0
  4 51  1  0  0  0  0
 22  5  1  1  0  0  0
  5 52  1  0  0  0  0
 25  6  1  1  0  0  0
  6 53  1  0  0  0  0
 26  7  1  1  0  0  0
  7 54  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 32  2  0  0  0  0
 11 34  2  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 24 15  1  6  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 28 16  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 32  1  0  0  0  0
 17 37  2  0  0  0  0
 18 34  1  0  0  0  0
 18 38  2  0  0  0  0
 19 37  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 38  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 29  1  6  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  6  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 33 36  2  0  0  0  0
 33 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 36 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69998886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
914

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O8P.C9H13N3O5/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t2*4-,6-,7-,8-/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PVHJDDMNSNHQBL-SGOXFDQRSA-N

> <PUBCHEM_EXACT_MASS>
566.13737193

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N6O13P

> <PUBCHEM_MOLECULAR_WEIGHT>
566.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(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)O)O.C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
304

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
566.13737193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  15  6
15  31  8
15  32  8
28  16  6
16  33  8
16  34  8
17  32  8
17  37  8
18  34  8
18  38  8
23  29  6
27  30  6
31  35  8
33  36  8
35  37  8
36  38  8
21  4  5
22  5  5
25  6  5
26  7  5

$$$$