70511345
  -OEChem-04232404062D

 56 58  0     1  0  0  0  0  0999 V2000
    9.4046    3.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    6.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292    5.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    4.4228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4530    3.6128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4558    5.2308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4064    4.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2164    5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    4.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    3.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    5.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583    4.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    6.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    5.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    4.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    6.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314    5.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.1794    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 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
 13  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  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 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  1  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 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70511345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH+L/MFgCoAQbxbACAgC0REKABUKEoVBCDWBJAyEAeRAgPEALTACH4eAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]hexanoic acid ethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]hexanoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N5O6/c1-2-28-12(25)6-4-3-5-7-19-16-13-17(21-9-20-16)23(10-22-13)18-15(27)14(26)11(8-24)29-18/h9-11,14-15,18,24,26-27H,2-8H2,1H3,(H,19,20,21)/t11-,14?,15?,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BATBFSBNVLJHSA-CODXDQQMSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
409.19613360

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.19613360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  20  8
11  24  8
15  16  5
17  19  8
19  20  8
12  2  3
14  3  3
13  7  5
7  17  8
7  18  8
8  18  8
8  19  8
9  17  8
9  24  8

$$$$