135412763
  -OEChem-05302104342D

 34 36  0     1  0  0  0  0  0999 V2000
    4.9395    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5259   -0.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792    1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5287    1.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2213    2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -0.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255    2.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    3.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6384    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 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  6  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135412763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAfQIgPAgLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-oxolanyl]-1H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-methylol-tetrahydrofuran-2-yl]hypoxanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HPHXOIULGYVAKW-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
282.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
282.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C(OC1N2C=NC3=C2N=CNC3=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  19  8
10  2  5
12  3  5
11  6  6
6  15  8
6  16  8
7  16  8
7  17  8
8  15  8
8  20  8
9  19  8
9  20  8

$$$$
