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Chemical structure of EC-17 disodium salt

GC34017

EC-17 disodium salt

Also known as sodium (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]-5-oxopentanoic acid

EC-17 (disodium salt) is a folate receptor alpha (FRα) targeting contrast agent with fluorescent properties in the visible light spectrum· The peak excitation and emission wavelengths of EC-17 are 470/520?nm

ChemicalCAS910661-33-5MW895.85FormulaC42H36N10NaO10S+
CAS number
910661-33-5
Molecular weight
895.85
Formula
C42H36N10NaO10S+
Solubility
Soluble in DMSO
InChIKey
MNSDNHVYFRRWJX-CZCBIWLKSA-N
Catalogue number
GC34017
Brand
GLPBIO
Computed properties PubChem CID 137303717 · TPSA 333 Ų · H-bond donors 10 · H-bond acceptors 15
TPSA
333 Ų
H-bond donors
10
H-bond acceptors
15
Rotatable bonds
13
Heavy atoms
64

SMILES C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)NCCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)C(=O)O)NCC7=CN=C8C(=N7)C(=O)NC(=N8)N.[Na+]

Computed descriptors from PubChem (CID 137303717), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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