71507451
  -OEChem-05062404462D

 69 71  0     1  0  0  0  0  0999 V2000
    8.4752    1.9480    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9209    2.3041    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.1260    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    3.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124    3.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6224    3.6027    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.4325    4.1891    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.4026    0.6862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.1835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6438    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1767    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0895    2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8996    3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    1.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0890    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0191    2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    2.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0785    3.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2857    3.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5243    3.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    3.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7419    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5348    2.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2471    3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4543    3.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541    0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 36  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
 24  5  1  6  0  0  0
  5 47  1  0  0  0  0
 25  6  1  6  0  0  0
  6 48  1  0  0  0  0
  7 28  1  0  0  0  0
  9 65  1  0  0  0  0
 12 68  1  0  0  0  0
 14 69  1  0  0  0  0
 26 16  1  1  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  2  0  0  0  0
 17 31  1  0  0  0  0
 18 29  2  0  0  0  0
 18 38  1  0  0  0  0
 19 32  1  0  0  0  0
 19 38  2  0  0  0  0
 20 32  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  1  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 36  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 37  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 39  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
 39 40  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71507451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHggYCCAACBzplwYF8L9MFxCiQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACHwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <PUBCHEM_IUPAC_NAME>
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H29N8O12P3/c18-15-12-16(21-9-20-15)25(10-22-12)17-14(27)13(26)11(35-17)8-34-39(30,31)37-40(32,33)36-38(28,29)7-5-3-1-2-4-6-23-24-19/h9-11,13-14,17,26-27H,1-8H2,(H,28,29)(H,30,31)(H,32,33)(H2,18,20,21)/t11-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGQIEUUKGRTEBH-LSCFUAHRSA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
630.11177938

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29N8O12P3

> <PUBCHEM_MOLECULAR_WEIGHT>
630.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])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)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
273

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
630.11177938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
26  16  5
16  29  8
16  30  8
17  30  8
17  31  8
18  29  8
18  38  8
19  32  8
19  38  8
27  28  5
29  31  8
31  32  8
24  5  6
25  6  6

$$$$