69964002
  -OEChem-05092420532D

 37 40  0     1  0  0  0  0  0999 V2000
    6.4732   -1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -3.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    1.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    3.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9352   -1.8311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5244   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -2.3284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592   -0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -2.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   -3.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -3.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558   -2.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   -4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    3.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  9  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  6  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69964002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB/gAAHgAQCAAACBzhlwY98L/NlgCgATZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhtkALbyCfwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-yl]tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)-9-purinyl]-3-oxolanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,5<I>S</I>)-5-(hydroxymethyl)-2-[6-(1<I>H</I>-pyrrol-2-yl)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,5S)-5-methylol-2-[6-(1H-pyrrol-2-yl)purin-9-yl]tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N5O3/c20-5-8-4-10(21)14(22-8)19-7-18-12-11(9-2-1-3-15-9)16-6-17-13(12)19/h1-3,6-8,10,14-15,20-21H,4-5H2/t8-,10+,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RGCIEWJFXGBBMH-LLHLLMPMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
301.11748936

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
301.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(C1O)N2C=NC3=C(N=CN=C32)C4=CC=CN4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)C4=CC=CN4)CO

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.11748936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  13  6
14  16  8
16  17  8
18  20  8
10  2  5
20  22  8
21  22  8
4  14  8
4  15  8
9  4  6
5  15  8
5  16  8
6  14  8
6  19  8
7  17  8
7  19  8
8  18  8
8  21  8

$$$$