70697553
  -OEChem-04252413422D

 45 47  0     1  0  0  0  0  0999 V2000
    7.6726    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7210    1.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    3.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6743    2.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4843    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 31  1  0  0  0  0
 13  3  1  6  0  0  0
  3 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
 12  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20  8  1  1  0  0  0
  8 35  1  0  0  0  0
  9 16  2  0  0  0  0
  9 23  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]-9-purinyl]-5-(hydroxymethyl)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-[6-[[(2<I>R</I>)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N5O5/c1-2-7(3-20)18-12-9-13(16-5-15-12)19(6-17-9)14-11(23)10(22)8(4-21)24-14/h5-8,10-11,14,20-23H,2-4H2,1H3,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAFHZCRMJCENER-BAYCTPFLSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
339.15426879

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
339.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](CO)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.15426879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
10  23  8
14  15  5
16  18  8
18  19  8
11  2  6
13  3  6
12  6  5
6  16  8
6  17  8
7  17  8
7  18  8
20  8  5
9  16  8
9  23  8

$$$$