5311301
  -OEChem-10191521252D

 49 51  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0178    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1652   -0.0502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2696    3.1858    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752    0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788    0.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9400    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276    3.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116    2.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2361    0.7503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2418    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   -0.2282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5754   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    0.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    1.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    1.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874    1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    1.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412    0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    4.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
 20  4  1  1  0  0  0
  5 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 14 24  1  0  0  0  0
 14 28  2  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  6  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  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 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMEAAAAAAAAAAAAAAAAAeIAAAAsAAAAAAAAAFgB+AAAHgIQCCAADRzhlwYH8L/MERCgQQZhZICAgC0REKABUKAoVBCASAJAyEAUBAgNAALAACGwUBIOAAAAAAAAAAAAAAAAAAAAAYAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxy-cyclopentyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)-9-purinyl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,4R)-4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxy-cyclopentyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxy-cyclopentyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LPZJKPSGEADHTQ-HLTSFMKQSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
471.047564

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20ClN5O8P2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.727124

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC(=NC2=C1N=CN2CC3CC(C(C3)OP(=O)(O)O)COP(=O)(O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC(=NC2=C1N=CN2C[C@@H]3C[C@@H]([C@H](C3)OP(=O)(O)O)COP(=O)(O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.047564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  24  8
12  25  8
13  25  8
13  26  8
14  24  8
14  28  8
15  27  8
15  28  8
17  22  6
18  23  6
24  26  8
26  27  8
20  4  5

$$$$