448222
  -OEChem-10121500142D

 38 40  0     1  0  0  0  0  0999 V2000
    4.4026    0.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    0.8374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.1481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    3.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    4.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    3.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778    4.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    4.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5352    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
 11  2  1  1  0  0  0
  2 27  1  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
 12  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  6  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCoAQdxdAKAgC0REKABUKFoVBCDWBZAyEQfRAgPNgLTACC6FQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,5R)-5-adenin-9-yl-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JADDQZYHOWSFJD-FLNNQWSLSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
308.123303

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.29324

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.123303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  6
16  18  8
18  20  8
11  2  5
13  3  5
12  5  6
5  16  8
5  17  8
7  17  8
7  18  8
8  16  8
8  21  8
9  20  8
9  21  8

$$$$