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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 007kg0hto5, Technetium tc 99m ferpentetate, Technetium tc 99m ferpentetate [who-dd], Q27231330, Technetium tc 99m ferpentetate [usp impurity], Technetium tc 99m iron ascorbate pentetic acid complex

Molecular Formula

C₂₀H₃₁FeN₃O₁₆Tc

Molecular Weight

724.2 g/mol

InChI Key

LDVQRVOHMMYEBK-BNVFFUDCSA-N

FDA UNII

007KG0HTO5

1 2D Structure

007Kg0Hto5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;iron;technetium-99

2.1.2 InChI

InChI=1S/C14H23N3O10.C6H8O6.Fe.Tc/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2,5,7-10H,1H2;;/t;2-,5+;;/m.0../s1/i;;;1+1

2.1.3 InChI Key

LDVQRVOHMMYEBK-BNVFFUDCSA-N

2.1.4 Canonical SMILES

C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Fe].[Tc]

2.1.5 Isomeric SMILES

C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[Fe].[99Tc]

2.2 Other Identifiers

2.2.1 UNII

007KG0HTO5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 007kg0hto5

2. Technetium Tc 99m Ferpentetate

3. Technetium Tc 99m Ferpentetate [who-dd]

4. Q27231330

5. Technetium Tc 99m Ferpentetate [usp Impurity]

6. Technetium Tc 99m Iron Ascorbate Pentetic Acid Complex

2.4 Create Date

2014-08-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₁FeN₃O₁₆Tc
Molecular Weight	724.2 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	18
Exact Mass	724.01162 g/mol
Monoisotopic Mass	724.01162 g/mol
Topological Polar Surface Area	303 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	714
Isotope Atom Count	1
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

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