71267795
  -OEChem-04252416402D

 43 45  0     1  0  0  0  0  0999 V2000
    8.2095    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341    3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.4828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2579    1.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2607    3.2908    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2112    2.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0213    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
 13  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  1  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYF8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,5R)-2-[6-[1,3-bis(oxidanyl)propan-2-ylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N5O6/c19-1-6(2-20)17-11-8-12(15-4-14-11)18(5-16-8)13-10(23)9(22)7(3-21)24-13/h4-7,9-10,13,19-23H,1-3H2,(H,14,15,17)/t7-,9?,10+,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARWCZOIXSIHAPQ-CXOKJZQJSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
341.13353334

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
341.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NC(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H](C([C@H](O3)CO)O)O)NC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.13353334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  20  8
11  22  8
15  16  5
17  19  8
19  20  8
12  2  5
14  3  3
13  7  5
7  17  8
7  18  8
8  18  8
8  19  8
9  17  8
9  22  8

$$$$