GB8

(2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Created:2015-09-24
Last modified:  2016-05-11

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count4
Bond Count56
Aromatic Bond Count21
2D diagram of GB8

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Chemical Component Summary

Name(2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Systematic Name (OpenEye OEToolkits)(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
FormulaC20 H21 N7 O4
Molecular Weight423.425
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12
SMILESOpenEye OEToolkits1.7.6c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ncccc5c4)nc12
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChIInChI1.03 InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyInChI1.03 ZPAVHMFARWZWPX-NVQRDWNXSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL515570
PubChem 25259722
ChEMBL CHEMBL515570