71296932
  -OEChem-04262401542D

 50 51  0     1  0  0  0  0  0999 V2000
    6.9482    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    9.0970    8.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    9.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    5.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408   11.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   10.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    7.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    4.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    5.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    7.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    6.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    4.2900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1454    8.5452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2429    4.6967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5590    9.3553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1482   10.1633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0519    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987    9.8526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5738    3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087   10.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    5.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    6.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    8.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    9.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   10.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    9.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    4.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    3.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   10.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   10.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    6.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    9.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    5.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   11.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   10.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    7.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4 15  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 23  2  0  0  0  0
 11 27  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 43  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71296932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAEAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYF8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[(2-hydroxycyclopentyl)amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_NAME>
2-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-5-[6-[(2-oxidanylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol;chloride;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O5.ClH.H2O/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22;;/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19);1H;1H2/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RMRYVILDUDPDHN-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
404.1336862

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23ClN5O6-

> <PUBCHEM_MOLECULAR_WEIGHT>
404.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C(C1)O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O.O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C(C1)O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O.O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.1336862

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  26  8
11  23  8
11  27  8
12  24  8
12  27  8
19  22  3
23  25  8
24  25  8
16  3  3
15  4  3
17  5  3
14  8  3
8  23  8
8  26  8
13  9  3

$$$$