71267800
  -OEChem-04262411092D

 45 47  0     1  0  0  0  0  0999 V2000
    6.8066    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0824    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    2.4828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8550    1.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578    3.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083    2.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6183    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
 13  3  1  1  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 45  1  0  0  0  0
 12  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  2  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  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 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAACAAACBzhlwYH8L8MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>R</I>,5<I>R</I>)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N5O5/c1-2-18(3-4-20)12-9-13(16-6-15-12)19(7-17-9)14-11(23)10(22)8(5-21)24-14/h6-8,10-11,14,20-23H,2-5H2,1H3/t8-,10+,11?,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SHBIQOVGLUASKT-XNZUMOJTSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
339.15426879

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
339.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCO)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCO)C1=NC=NC2=C1N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.15426879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  8
10  22  8
14  15  5
16  18  8
18  19  8
11  2  3
13  3  5
12  6  5
6  16  8
6  17  8
7  17  8
7  18  8
9  16  8
9  22  8

$$$$