70012680
  -OEChem-05072417232D

 57 60  0     1  0  0  0  0  0999 V2000
    8.2921    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    3.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    1.6739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9584    2.5867    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5716    1.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9528    2.4805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1590    1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3147    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3446   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    2.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    3.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    0.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    1.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -3.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -4.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -3.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    3.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -2.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    2.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -4.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620   -1.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -1.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9272   -0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   -2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -2.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646   -2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
 14  3  1  6  0  0  0
  3 43  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 17  7  1  6  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 47  1  0  0  0  0
 10 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70012680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJEgAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAXRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(R)-[8-(butylamino)-6-[[(3R)-tetrahydrofuran-3-yl]amino]purin-9-yl]-hydroxy-methyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(R)-[8-(butylamino)-6-[[(3R)-3-oxolanyl]amino]-9-purinyl]-hydroxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>R</I>)-[8-(butylamino)-6-[[(3<I>R</I>)-oxolan-3-yl]amino]purin-9-yl]-hydroxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
2-[(R)-[8-(butylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-hydroxymethyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(R)-[8-(butylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-oxidanyl-methyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(R)-[8-(butylamino)-6-[[(3R)-tetrahydrofuran-3-yl]amino]purin-9-yl]-hydroxy-methyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N6O5/c1-2-3-5-19-18-23-12-15(22-10-4-6-28-7-10)20-9-21-16(12)24(18)17(27)14-13(26)11(25)8-29-14/h9-11,13-14,17,25-27H,2-8H2,1H3,(H,19,23)(H,20,21,22)/t10-,11?,13?,14?,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IXJRXIVVGQEEMT-OXLCNYKFSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
408.21211801

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=NC2=C(N=CN=C2N1C(C3C(C(CO3)O)O)O)NC4CCOC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=NC2=C(N=CN=C2N1[C@@H](C3C(C(CO3)O)O)O)N[C@@H]4CCOC4

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.21211801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  1  3
10  18  8
10  27  8
11  23  8
11  27  8
18  20  8
13  2  3
20  23  8
14  3  6
15  4  3
6  18  8
6  19  8
17  7  6
8  19  8
8  20  8

$$$$