Technetium Tc 99M Sestamibi (USP)

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Also known as: Technetium tc 99m sestamibi (usp), Technetium (99mtc)-sestamibi, Chebi:9423, D01060

Molecular Formula

C₃₆H₇₂N₆O₆Tc

Molecular Weight

781.9 g/mol

InChI Key

WLRGEKXAJZHVHX-UHFFFAOYSA-N

1 2D Structure

Technetium Tc 99M Sestamibi (USP)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-methoxy-2-methylpropyl)methanimine;technetium(6+)

2.1.2 InChI

InChI=1S/6C6H12NO.Tc/c6*1-6(2,8-4)5-7-3;/h6*3H,5H2,1-2,4H3;/q6*-1;+6

2.1.3 InChI Key

WLRGEKXAJZHVHX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.CC(C)(CN=[CH-])OC.[Tc+6]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Technetium Tc 99m Sestamibi (usp)

2. Technetium (99mtc)-sestamibi

3. Chebi:9423

4. D01060

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₇₂N₆O₆Tc
Molecular Weight	781.9 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	18
Exact Mass	781.45769 g/mol
Monoisotopic Mass	781.45769 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7