71267819
  -OEChem-05072416212D

 38 40  0     1  0  0  0  0  0999 V2000
    5.9405    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.9228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889    1.1128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.7308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    3.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    3.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    4.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    2.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  1  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8?,9+,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SHXVYOLWYFZWKE-WURNFRPNSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
295.12805404

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H](C([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.12805404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$