70602318
  -OEChem-05102409102D

 39 41  0     1  0  0  0  0  0999 V2000
    7.0006    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    0.3892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5870    0.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5403    1.3892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5898    1.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2824    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -0.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    2.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    2.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    1.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 22  2  0  0  0  0
 13  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  6  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70602318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCoAQdxdACAgC0REKABUCAoVBCDWAJAyEAeRAgPEQLTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-purinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-amino-9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N6O5/c1-4(20)15-12-16-9(13)6-10(17-12)18(3-14-6)11-8(22)7(21)5(2-19)23-11/h3,5,7-8,11,19,21-22H,2H2,1H3,(H3,13,15,16,17,20)/t5-,7?,8?,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXSINNZSIQZMFQ-VTFQDDHLSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
324.11821763

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
324.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.11821763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15  16  6
17  19  8
19  20  8
12  2  3
14  3  3
13  6  6
6  17  8
6  18  8
7  18  8
7  19  8
8  17  8
8  21  8
9  20  8
9  21  8

$$$$