
 CHEMBL413046

 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413046

>  <PubChem CID>
10530438

>  <Formula>
C26H31N7O6

>  <Molecular Weight>
537.577000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-5-[2-hex-1-ynyl-6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC(=O)NC3=CC=C(C=C3)OC)N=CN2C4C(C(C(O4)C(=O)NCC)O)O

>  <Isomeric SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC(=O)NC3=CC=C(C=C3)OC)N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NCC)O)O

>  <InChI Std. ID>
InChI=1S/C26H31N7O6/c1-4-6-7-8-9-17-30-22(32-26(37)29-15-10-12-16(38-3)13-11-15)18-23(31-17)33(14-28-18)25-20(35)19(34)21(39-25)24(36)27-5-2/h10-14,19-21,25,34-35H,4-7H2,1-3H3,(H,27,36)(H2,29,30,31,32,37)/t19-,20+,21-,25+/m0/s1

>  <InChI Key>
AOGVIQYJUIIKMJ-UGCAPWQASA-N

