XG5

(2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Created:	2022-11-15
Last modified:	2023-02-22

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1 entries where XG5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	4
Bond Count	62
Aromatic Bond Count	12

2D diagram of XG5

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Chemical Component Summary
Name	(2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{R},5~{S})-1-[2-[6-[2-[(4-azido-2-nitro-phenyl)amino]ethyl]pyrazin-2-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula	C₂₀ H₂₆ N₈ O₆
Molecular Weight	474.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCc1cncc(CCN2CC(O)C(O)C(O)C2CO)n1
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2cncc(CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)CCN3CC(C(C(C3CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)CCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
InChI	InChI	1.06	InChI=1S/C20H26N8O6/c21-26-25-12-1-2-15(16(7-12)28(33)34)23-5-3-13-8-22-9-14(24-13)4-6-27-10-18(30)20(32)19(31)17(27)11-29/h1-2,7-9,17-20,23,29-32H,3-6,10-11H2/t17-,18+,19-,20-/m1/s1
InChIKey	InChI	1.06	VRDSVTXDIGQKQB-IYWMVGAKSA-N

Related Resource References

Resource Name	Reference
PubChem	166625098

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