69962178
  -OEChem-04182417062D

 38 41  0     1  0  0  0  0  0999 V2000
    6.4732   -1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -1.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -3.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -2.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    1.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5216   -1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5244   -2.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4749   -2.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592   -0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -3.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268   -2.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -3.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -3.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327   -4.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -2.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    4.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    4.6635    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  6  0  0  0
  2 30  1  0  0  0  0
 12  3  1  6  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  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 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  1  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69962178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB/gAAHgAQCAAACBzhlwY98L/NlgCgATZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-2-yl)purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-2-yl)-9-purinyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-2-(hydroxymethyl)-5-[6-(1<I>H</I>-pyrrol-2-yl)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-2-yl)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-2-yl)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S)-2-methylol-5-[6-(1H-pyrrol-2-yl)purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N5O4/c20-4-8-11(21)12(22)14(23-8)19-6-18-10-9(7-2-1-3-15-7)16-5-17-13(10)19/h1-3,5-6,8,11-12,14-15,20-22H,4H2/t8-,11-,12-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SRXPSNFHOIJSBK-FNYBSCSFSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
317.11240398

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
317.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=C1)C2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=C1)C2=C3C(=NC=N2)N(C=N3)[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.11240398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  5
15  17  8
17  18  8
19  21  8
10  2  6
21  23  8
22  23  8
12  3  6
11  5  5
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  20  8
8  18  8
8  20  8
9  19  8
9  22  8

$$$$