264884
  -OEChem-04242407402D

 39 41  0     1  0  0  0  0  0999 V2000
    4.4026   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405   -0.4842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422   -1.4842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917   -1.7949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6844   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -2.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -3.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -4.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.6154    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
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
264884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAACAAADBThmwY/sN8MFgCgAjJnZACCgCkxAqAJ2CA4ZJiLOMJAyMEORAhPAALTQCDwMAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(dimethylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CYLYFNNDWSNWPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
294.13280507

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
294.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.13280507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

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

$$$$