ITH

4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione

Created:	2022-04-11
Last modified:	2022-08-22

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1 entries where ITH is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	40
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	0

2D diagram of ITH

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Chemical Component Summary
Name	4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione
Systematic Name (OpenEye OEToolkits)	4-[(2~{S},3~{R})-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione
Formula	C₁₂ H₂₀ N₄ O₄
Molecular Weight	284.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
Canonical SMILES	CACTVS	3.385	C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
InChI	InChI	1.06	InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+
InChIKey	InChI	1.06	OBYGAPWKTPDTAS-OCAPTIKFSA-P

Related Resource References

Resource Name	Reference
PubChem	163321806

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