Technepine

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Basic information

CAS: 175096-66-9
Standard SMILES: COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2CCCN(CC[S-])CC([O-])=NCC[S-].[O]=[99Tc+3]
InChIKey: KHNIKWNXEMMOIE-JYTRIFNNSA-K
Molecular formula: C24H33FN3O4S2Tc
Average molar mass: 609.6 g/mol
Monoisotopic mass: 609.095902

Names & identifiers

Preferred name: Technepine
IUPAC: 2-[3-[3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]-N-(2-sulfidoethyl)ethanimidate;oxo(99Tc)technetium-99(3+)
English name: technepine
Molecular formula: C23H31FN3O4S2Tc
Molecular weight: 595.645

Names & synonyms

TechnepineO 861TO-861T175096-66-9SCHEMBL29435120(N-(2-((3'-N'-Propyl-3''beta-(4-fluorophenyl)tropane-2''beta-carboxylic acid methyl ester)(2-mercaptoethyl)amino)acetyl)-2-aminoethanethiolato)technetium-99m(V) oxide

Database identifiers

CAS: 175096-66-9
PubChem CID: 197709

Properties

Computed structural properties

Topological polar surface area: 87.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 35
Formal charge: 0
Complexity: 650

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Compound notes

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