XK8

3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

Created:	2022-11-23
Last modified:	2023-12-13

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1 entries where XK8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

2D diagram of XK8

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Chemical Component Summary
Name	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[3-[2,4-bis(azanyl)-6-(4-oxidanylbutyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
Formula	C₂₀ H₂₈ N₄ O₅
Molecular Weight	404.46
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES	CACTVS	3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO
Canonical SMILES	CACTVS	3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO
InChI	InChI	1.06	InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
InChIKey	InChI	1.06	KIVXGXPLHYMNPB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169452181

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