Haloperidol-succinylglycyliodotyrosine

HCID 88145

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Basic information

CAS: 113579-02-5
Standard SMILES: O=C(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)NCC(=O)N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)O
InChIKey: XHKXCHGHXOESJD-SMBCXQLFSA-N
Molecular formula: C36H38ClFIN3O8
Average molar mass: 820.1 g/mol
Monoisotopic mass: 819.13778

Overview

radioiodinated ligand for the quantification & characterization of dopamine D(2) receptors

Names & identifiers

Preferred name: Haloperidol-succinylglycyliodotyrosine
IUPAC: (2S)-2-[[2-[[4-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-(125I)iodophenyl)propanoic acid
English name: haloperidol-succinylglycyliodotyrosine
Molecular formula: C36H38ClFIN3O8
Molecular weight: 821.0490932

Names & synonyms

HSGTIHaloperidol-succinylglycyliodotyrosine113579-02-5DTXSID40150472RefChem:145109DTXCID7072963L-Tyrosine, N-(N-(4-((4-(-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl)oxy)-1,4-dioxobutyl)glycyl)-3-(iodo-125I)-N-[4-({4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}oxy)-4-oxobutanoyl]glycyl-3-(~125~I)iodo-L-tyrosine

Database identifiers

CAS: 113579-02-5
PubChem CID: 88145
DTXSID: DTXSID40150472

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 162 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 17
Heavy atoms: 50
Formal charge: 0
Complexity: 1,160

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