69331087
  -OEChem-04242402462D

 50 53  0     1  0  0  0  0  0999 V2000
    7.0121    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   10.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    9.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    9.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   10.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   10.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    9.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    9.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924   11.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   11.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    9.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18  3  1  6  0  0  0
  3 39  1  0  0  0  0
 19  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 20  9  1  1  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 23  2  0  0  0  0
 11 27  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 26  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 28  1  0  0  0  0
 14 31  1  0  0  0  0
 14 47  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  2  0  0  0  0
 16 29  2  0  0  0  0
 16 32  1  0  0  0  0
 17 30  1  0  0  0  0
 17 32  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  1  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69331087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz+AIAAAAAAAAAAAAAAAAAAWLEgAAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYt8L/NlxCgQRZnZICAgC2REqABUaA4dBCDWIJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;7H-purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;7<I>H</I>-purine

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;7H-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.C5H4N4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-4-5(8-2-6-1)9-3-7-4/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1-3H,(H,6,7,8,9)/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLPHVMNLXIXZOF-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
467.10668094

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N9O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
467.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N=CN2.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N=CN2.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
241

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.10668094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  25  8
11  23  8
11  27  8
12  26  8
12  27  8
14  28  8
14  31  8
15  29  8
15  31  8
16  29  8
16  32  8
17  30  8
17  32  8
21  22  5
23  25  8
25  26  8
28  29  8
28  30  8
18  3  6
19  4  6
20  9  5
9  23  8
9  24  8

$$$$