70087942
  -OEChem-04192410262D

 57 59  0     1  0  0  0  0  0999 V2000
    9.4046    2.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    4.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292    3.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8666    2.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4558    3.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4064    3.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2164    3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    3.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    4.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    0.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    3.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    5.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314    3.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  6  0  0  0
  2 41  1  0  0  0  0
 13  3  1  6  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
 11  6  1  1  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  2  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  1  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70087942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHw8KIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29N5O5/c1-3-4-5-11(6-10(2)25)22-16-13-17(20-8-19-16)23(9-21-13)18-15(27)14(26)12(7-24)28-18/h8-12,14-15,18,24-27H,3-7H2,1-2H3,(H,19,20,22)/t10?,11?,12-,14-,15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MJIIGCSXLHUJDC-DRHYSLRSSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
395.21686904

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC(C)O)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>
395.21686904

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  27  8
14  15  5
16  18  3
17  20  8
12  2  6
20  22  8
13  3  6
24  5  3
11  6  5
6  17  8
6  21  8
8  20  8
8  21  8
9  17  8
9  27  8

$$$$