KW6

(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Created:	2022-06-07
Last modified:	2023-06-14

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1 entries where KW6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	21

2D diagram of KW6

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Chemical Component Summary
Name	(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₂₂ H₁₉ N₅ O₄
Molecular Weight	417.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CO)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI	InChI	1.06	InChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChIKey	InChI	1.06	ILUKGDRLISPDRN-WGQQHEPDSA-N

Related Resource References

Resource Name	Reference
PubChem	168300959

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