70522706
  -OEChem-04242416122D

 62 64  0     1  0  0  0  0  0999 V2000
    4.4026    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.0543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9405    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    4.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    0.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    2.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    2.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    2.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    2.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456   -1.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    1.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -1.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220   -0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -0.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    3.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    3.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -2.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    2.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344    3.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364   -2.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575   -1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 42  1  0  0  0  0
 11  3  1  1  0  0  0
  3 43  1  0  0  0  0
  4 16  1  0  0  0  0
  4 49  1  0  0  0  0
 12  5  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  6 25  1  0  0  0  0
  7 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 16  1  6  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
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 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAADFzhlwYH8L9MFgCgAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACHw8OIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyl-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyl-oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2-adenin-9-yl-3,4-diamyl-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H33N5O4/c1-3-5-7-9-19(27)14(11-26)29-18(20(19,28)10-8-6-4-2)25-13-24-15-16(21)22-12-23-17(15)25/h12-14,18,26-28H,3-11H2,1-2H3,(H2,21,22,23)/t14-,18-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UFXKBZIYOLYZGJ-DMSXTEQDSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
407.25325455

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1(C(OC(C1(CCCCC)O)N2C=NC3=C(N=CN=C32)N)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@]1([C@H](O[C@H]([C@]1(CCCCC)O)N2C=NC3=C(N=CN=C32)N)CO)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.25325455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  16  6
10  2  5
21  25  8
25  28  8
11  3  5
12  5  6
5  21  8
5  22  8
6  22  8
6  25  8
7  21  8
7  29  8
8  28  8
8  29  8

$$$$