I0E

(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid

Created:	2022-01-03
Last modified:	2022-02-09

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1 entries where I0E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	12

2D diagram of I0E

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Chemical Component Summary
Name	(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-2-methyl-propanoic acid
Formula	C₁₉ H₂₆ N₄ O₄
Molecular Weight	374.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)C(=O)O
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m0/s1
InChIKey	InChI	1.03	ZLMWHEULHKTIRM-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	162540399

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