
 CHEMBL1791423

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.1881    1.9487    1.2963 C   0  0  0  0  0
    4.6359    1.0030    0.8058 C   0  0  0  0  0
    3.9776   -0.1772    0.2259 C   0  0  0  0  0
    4.6695   -0.6351   -1.0694 C   0  0  0  0  0
    6.0893   -1.2224   -0.9159 C   0  0  0  0  0
    6.1992   -2.0306   -2.1999 C   0  0  0  0  0
    4.7996   -2.6707   -2.1966 C   0  0  0  0  0
    3.8750   -1.6597   -1.7340 O   0  0  0  0  0
    4.3338   -3.2465   -3.4360 N   0  0  0  0  0
    4.0877   -4.5819   -3.6357 C   0  0  0  0  0
    3.6929   -4.8352   -4.8653 N   0  0  0  0  0
    3.6644   -3.6026   -5.4842 C   0  0  0  0  0
    4.0650   -2.6027   -4.6121 C   0  0  0  0  0
    4.1937   -1.2906   -4.8828 N   0  0  0  0  0
    3.8532   -1.0340   -6.1655 C   0  0  0  0  0
    3.4534   -1.9014   -7.1204 N   0  0  0  0  0
    3.3416   -3.2086   -6.7934 C   0  0  0  0  0
    2.9424   -4.1028   -7.7800 N   0  0  0  0  0
    6.4858   -1.1334   -3.2776 O   0  0  0  0  0
    6.2466   -2.1275    0.1813 O   0  0  0  0  0
    4.0064   -1.2278    1.1996 O   0  0  0  0  0
    5.6895    2.7804    1.7390 H   0  0  0  0  0
    2.9231    0.0339    0.0149 H   0  0  0  0  0
    4.7010    0.2079   -1.7729 H   0  0  0  0  0
    6.8408   -0.4321   -0.8268 H   0  0  0  0  0
    6.9841   -2.7924   -2.1731 H   0  0  0  0  0
    4.7655   -3.4706   -1.4450 H   0  0  0  0  0
    4.2140   -5.3230   -2.8558 H   0  0  0  0  0
    3.9151    0.0063   -6.4741 H   0  0  0  0  0
    3.1293   -3.7464   -8.7079 H   0  0  0  0  0
    3.2169   -5.0590   -7.5819 H   0  0  0  0  0
    5.6638   -0.9589   -3.7836 H   0  0  0  0  0
    5.5706   -1.9049    0.8587 H   0  0  0  0  0
    3.4405   -0.9258    1.9342 H   0  0  0  0  0
  1  2  3  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 27  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1791423

>  <PubChem CID>
56668023

>  <Formula>
C12H13N5O4

>  <Molecular Weight>
291.267000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(1-hydroxyprop-2-ynyl)oxolane-3,4-diol

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C#CC(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)O

>  <Isomeric SMILES>
C#CC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H13N5O4/c1-2-5(18)9-7(19)8(20)12(21-9)17-4-16-6-10(13)14-3-15-11(6)17/h1,3-5,7-9,12,18-20H,(H2,13,14,15)/t5?,7-,8+,9+,12+/m0/s1

>  <InChI Key>
HDHDZFOKOBYFND-DEVJFJGASA-N

