
 1,3-DibutylX-7-riboside

 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.6223    4.2795   -0.6831 C   0  0  0  0  0
    0.8678    4.1325   -0.9604 C   0  0  0  0  0
    1.6735    5.1599   -0.1673 C   0  0  0  0  0
    3.1927    5.0943   -0.4139 C   0  0  0  0  0
    3.8324    3.7797   -0.1959 N   0  0  0  0  0
    3.6636    3.3365    1.2019 C   0  0  0  0  0
    4.4555    3.9595    2.2560 N   0  0  0  0  0
    5.6580    4.5569    1.9396 C   0  0  0  0  0
    6.5373    5.0031    2.7858 N   0  0  0  0  0
    7.6214    5.5053    1.9069 C   0  0  0  0  0
    7.5444    4.8279    0.5913 N   0  0  0  0  0
    6.0719    4.7523    0.4828 C   0  0  0  0  0
    5.2896    3.7587   -0.4100 C   0  0  0  0  0
    5.5496    3.9254   -1.8338 N   0  0  0  0  0
    8.2545    3.5445    0.7021 C   0  0  0  0  0
    8.3522    2.6283   -0.5552 C   0  0  0  0  0
    9.7091    1.9669   -0.3575 C   0  0  0  0  0
   10.5109    3.1549    0.1464 C   0  0  0  0  0
    9.6358    3.7907    1.1033 O   0  0  0  0  0
   11.8291    2.8183    0.8331 C   0  0  0  0  0
   12.4751    4.0261    1.2441 O   0  0  0  0  0
    9.6195    0.9197    0.6169 O   0  0  0  0  0
    8.3670    3.3554   -1.7865 O   0  0  0  0  0
    4.1470    3.5707    3.6327 C   0  0  0  0  0
    4.5810    2.1264    3.9117 C   0  0  0  0  0
    4.2296    1.6937    5.3338 C   0  0  0  0  0
    4.5747    0.2300    5.5662 C   0  0  0  0  0
   -1.1908    3.5351   -1.2492 H   0  0  0  0  0
   -0.9794    5.2730   -0.9725 H   0  0  0  0  0
   -0.8391    4.1345    0.3805 H   0  0  0  0  0
    1.0508    4.2615   -2.0326 H   0  0  0  0  0
    1.1754    3.1150   -0.6950 H   0  0  0  0  0
    1.4577    5.0612    0.9030 H   0  0  0  0  0
    1.3333    6.1664   -0.4438 H   0  0  0  0  0
    3.6431    5.8728    0.2116 H   0  0  0  0  0
    3.3509    5.3984   -1.4554 H   0  0  0  0  0
    3.8985    2.2632    1.1973 H   0  0  0  0  0
    2.6041    3.3548    1.4838 H   0  0  0  0  0
    8.5868    5.3958    2.4119 H   0  0  0  0  0
    7.4860    6.5869    1.7638 H   0  0  0  0  0
    5.7568    5.7671    0.1995 H   0  0  0  0  0
    5.6238    2.7424   -0.1745 H   0  0  0  0  0
    5.3479    4.8883   -2.0990 H   0  0  0  0  0
    4.8510    3.3611   -2.3208 H   0  0  0  0  0
    7.8359    2.9382    1.5172 H   0  0  0  0  0
    7.5449    1.8924   -0.5924 H   0  0  0  0  0
   10.1302    1.5494   -1.2770 H   0  0  0  0  0
   10.6898    3.8873   -0.6514 H   0  0  0  0  0
   12.5039    2.2827    0.1595 H   0  0  0  0  0
   11.6762    2.2203    1.7364 H   0  0  0  0  0
   11.7749    4.5778    1.6445 H   0  0  0  0  0
    9.5707    1.3263    1.5022 H   0  0  0  0  0
    7.4784    3.7666   -1.8694 H   0  0  0  0  0
    3.0664    3.6712    3.8003 H   0  0  0  0  0
    4.6283    4.2499    4.3452 H   0  0  0  0  0
    5.6602    2.0218    3.7435 H   0  0  0  0  0
    4.0877    1.4441    3.2101 H   0  0  0  0  0
    3.1577    1.8381    5.5114 H   0  0  0  0  0
    4.7679    2.3149    6.0580 H   0  0  0  0  0
    4.0517   -0.4152    4.8529 H   0  0  0  0  0
    4.2798   -0.0740    6.5750 H   0  0  0  0  0
    5.6504    0.0585    5.4585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 48  1  0  0  0
 20 21  1  0  0  0
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 20 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
M  END

>  <Chemical Name>
1,3-DibutylX-7-riboside

>  <PubChem CID>
91898463

>  <Formula>
C18H35N5O4

>  <Molecular Weight>
385.509000

>  <IUPAC Name>
(2S,3S,4R,5S)-2-(6-amino-1,3-dibutyl-2,5,6,8-tetrahydropurin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN1CN(C2=NCN(C2C1N)C3C(C(C(O3)CO)O)O)CCCC

>  <Isomeric SMILES>
CCCCN1CN(C2=NCN(C2C1N)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)CCCC

>  <InChI Std. ID>
InChI=1S/C18H35N5O4/c1-3-5-7-21-11-22(8-6-4-2)17-13(16(21)19)23(10-20-17)18-15(26)14(25)12(9-24)27-18/h12-16,18,24-26H,3-11,19H2,1-2H3/t12-,13?,14-,15-,16?,18-/m0/s1

>  <InChI Key>
AJKVQOHLXGPTET-AFNUSSMQSA-N

