70693395
  -OEChem-05052418132D

 53 55  0     1  0  0  0  0  0999 V2000
    5.9405    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5065   -0.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121   -2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    1.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4026    1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889    0.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.0032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7679    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6964   -0.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992    0.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0411    2.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -0.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808   -1.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6482   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0724   -0.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758   -2.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  6  0  0  0
  2 39  1  0  0  0  0
 14  3  1  6  0  0  0
  3 40  1  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
 15  6  1  1  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 25  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70693395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYF8L9MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACGw0KEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxy-heptyl)-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-azanyl-6,7-bis(oxidanyl)heptyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-(2-amino-6,7-dihydroxy-heptyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N6O5/c17-8(2-1-3-9(24)5-23)4-10-12(25)13(26)16(27-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-10,12-13,16,23-26H,1-5,17H2,(H2,18,19,20)/t8?,9?,10-,12-,13-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IFSCNAAUPVZFBR-FDEMZPBOSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
382.19646795

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
382.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CCCC(CO)O)N)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CC(CCCC(CO)O)N)O)O)N

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.19646795

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  25  8
10  27  8
12  16  5
13  2  6
20  23  8
23  25  8
14  3  6
24  4  3
15  6  5
6  20  8
6  22  8
17  7  3
8  22  8
8  23  8
9  20  8
9  27  8

$$$$