165230
  -OEChem-04262418112D

 47 49  0     1  0  0  0  0  0999 V2000
    3.4033    1.8788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.6973    2.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4910    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4882    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4415    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2515    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    0.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  6 38  1  0  0  0  0
  7 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  1  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  2  0  0  0  0
 31 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPTPYQSAVGGMFN-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-5.7

> <PUBCHEM_EXACT_MASS>
506.99574658

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N5O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
507.18

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

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

> <PUBCHEM_CACTVS_TPSA>
279

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.99574658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
24  17  5
17  27  8
17  28  8
18  28  8
18  29  8
19  27  8
19  31  8
20  30  8
20  31  8
25  26  5
27  29  8
29  30  8
22  5  6
23  6  6

$$$$