70296049
  -OEChem-04162416052D

 56 60  0     1  0  0  0  0  0999 V2000
    5.9852   -1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   -0.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -0.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    1.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5232   -1.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5249   -2.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5744   -2.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827    3.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6691    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -0.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769   -2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -2.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    3.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    2.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    4.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -3.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -4.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    4.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -4.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    2.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    4.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    5.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    5.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  1  0  0  0
  2 47  1  0  0  0  0
 14  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 49  1  0  0  0  0
 12  5  1  1  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
 16  6  1  1  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 21  1  0  0  0  0
  9 26  2  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  1  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70296049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAAsWAAAAAAAAFgB/gAAHgAQCAAADDzhnwY/8L/MFgCgAzZnZACCgC0xEqAJ2KA4dJiLeOLA2dGeZAhvkALbyCbwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methyl-2-pyridyl)-[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methyl-2-pyridinyl)-[(3S)-3-pyrrolidinyl]amino]-9-purinyl]oxolane-3,4-diol

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

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methylpyridin-2-yl)-[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methylpyridin-2-yl)-[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-methylol-5-[6-[(5-methyl-2-pyridyl)-[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N7O4/c1-11-2-3-14(22-6-11)27(12-4-5-21-7-12)19-15-18(23-9-24-19)26(10-25-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-10,12-13,16-17,20-21,28-30H,4-5,7-8H2,1H3/t12-,13+,16-,17-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WIKBBWZJAVMOFT-RSSYPWKWSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
427.19680230

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=C1)N(C2CCNC2)C3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=C1)N([C@H]2CCNC2)C3=NC=NC4=C3N=CN4[C@H]5[C@H]([C@H]([C@H](O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.19680230

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  22  8
10  26  8
11  25  8
11  29  8
15  20  5
13  2  5
21  23  8
22  23  8
25  27  8
27  28  8
28  30  8
29  30  8
14  3  5
12  5  5
5  21  8
5  24  8
16  6  5
8  23  8
8  24  8
9  21  8
9  26  8

$$$$