443311
  -OEChem-05261516482D

 67 68  0     1  0  0  0  0  0999 V2000
   11.6464    5.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    7.6087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    4.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    7.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    8.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   11.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    6.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    7.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    6.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4775    5.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    6.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.7922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2213    7.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    8.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    9.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   10.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266   10.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109   11.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237   11.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   12.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    6.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    5.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    6.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    4.6963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    6.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    7.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    7.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    8.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    8.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    9.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    9.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    7.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    8.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    8.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925    9.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   12.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477   12.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672   13.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   12.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464    5.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464    7.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 16  4  1  1  0  0  0
  4 44  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
 18  8  1  6  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
 15  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 41  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  2  0  0  0  0
 23 12  1  6  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  6  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 60  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAGAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAQCAAADDzhnwY39r/MFgCoAydzdACCiC0xMKAJ2KGuXJiPfjLE+VufdCgv1hPbqCf4+KKOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propionamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKSVFGKWZLUTTO-FZFAUISWSA-N

> <PUBCHEM_EXACT_MASS>
543.176372

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31Cl2N7O5

> <PUBCHEM_MOLECULAR_WEIGHT>
544.43144

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.176372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  24  8
11  20  8
11  28  8
23  12  6
14  26  8
14  28  8
17  19  6
20  24  8
24  26  8
27  29  8
27  30  8
29  33  8
30  34  8
33  35  8
34  35  8
16  4  5
18  8  6
8  20  8
8  22  8
15  9  5

$$$$
