Technetium tc 99m trofolastat
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;methanone;technetium-99(4+);chloride
Molecular Identity
Technetium tc 99m trofolastat
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;methanone;technetium-99(4+);chloride
PubChem CID: 71300957
2D Structure
Properties
C40H53ClN10O23Tc
Molecular Formula
1176.30
Molecular Weight
g/mol
1175.2036
Exact Mass
Da
499
TPSA
May have limited oral absorption
11
H-Bond Donors
30
H-Bond Acceptors
1730
Complexity
SMILES
Canonical SMILES
SMILES: [CH-]=O.[CH-]=O.[CH-]=O.C1=CN(C(=N1)CN(CCCCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.[Cl-].[Tc+4]Isomeric SMILES
SMILES: [CH-]=O.[CH-]=O.[CH-]=O.C1=CN(C(=N1)CN(CCCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.[Cl-].[99Tc+4]Synonyms(15)
MIP Tc-140499mTc-MIP-14041333117-95-5RefChem:18767499mTc-MIP 1404Technetium Tc 99M Trofolastat1660954-70-045WAL7ZXQTTechnetium Tc99m trofolastatMIP-Tc 1404MIP-(sup 99m)Tc-1404Technetium Tc99m trofolastat [USAN]UNII-45WAL7ZXQTTechnetium Tc(sup 99m) trofolastatTechnetate(7-)-(sup 99)Tc, tricarbonyl(N(sup 2)-((((1S)-1,3-dicarboxypropyl)amino)carbonyl)-L-gamma-glutamyl-N(sup 6),N(sup 6)-bis((1-(2-(bis(carboxymethyl)amino)-2-oxoethyl)-1H-imidazol-2-yl-kappa N(sup 3))methyl)-L-lysinato(8-)-kappa N(sup 6))-, hydrogen, hydrochloride (1:7:1), (OC-6-33)-
Data from PubChem (NCBI)
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