70674509
  -OEChem-05142401562D

 52 54  0     1  0  0  0  0  0999 V2000
    5.9134    0.9579    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.2765    2.6514    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6395    4.3450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.0026    6.0386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    1.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185    1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    4.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    6.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    6.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446    5.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -5.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083   -1.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8550   -3.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8578   -1.6873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5504   -0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -2.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -3.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -0.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -3.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -5.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -7.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    3.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    4.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    7.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    6.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 36  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 27  7  1  1  0  0  0
  7 43  1  0  0  0  0
 28  8  1  6  0  0  0
  8 44  1  0  0  0  0
  9 31  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 29 22  1  1  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 32  2  0  0  0  0
 24 36  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
 26 35  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 37  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  1  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 34  1  0  0  0  0
 33 45  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvwOAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHwAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2S,3R,4R,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,3R,4R,5S)-5-(6-azanyl-2-fluoranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16FN5O16P4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWVNEVPTZURXNH-HJGQOHIQSA-N

> <PUBCHEM_XLOGP3>
-6.4

> <PUBCHEM_EXACT_MASS>
604.95265559

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16FN5O16P4

> <PUBCHEM_MOLECULAR_WEIGHT>
605.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N=C(N=C2N1[C@@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N

> <PUBCHEM_CACTVS_TPSA>
326

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
604.95265559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
29  22  5
22  32  8
22  33  8
23  33  8
23  34  8
24  32  8
24  36  8
25  35  8
25  36  8
30  31  5
32  34  8
34  35  8
27  7  5
28  8  6

$$$$