65304
  -OEChem-10101305032D

 45 47  0     1  0  0  0  0  0999 V2000
    5.0474    1.7648    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    3.4584    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7735    5.1520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    4.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    6.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    5.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.4984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -0.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -2.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    5.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    6.5636    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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 24  1  0  0  0  0
  7 42  1  0  0  0  0
 10 43  1  0  0  0  0
 12 45  1  0  0  0  0
 13 44  1  0  0  0  0
 20 15  1  6  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 25  2  0  0  0  0
 17 29  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  2  0  0  0  0
 19 28  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  2  0  0  0  0
 29 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFRCgQQZhZICAgC0REKABUCAoVBCBSAJAyEAeBAgMAALCACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,5R)-5-(6-aminopurin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,5R)-5-adenin-9-yltetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OAKPWEUQDVLTCN-NKWVEPMBSA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
475.005916

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N5O11P3

> <PUBCHEM_MOLECULAR_WEIGHT>
475.182226

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.005916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  15  6
15  25  8
15  26  8
16  26  8
16  27  8
17  25  8
17  29  8
18  28  8
18  29  8
21  24  6
25  27  8
27  28  8

$$$$