[(2R)-3-[1-(ethoxycarbonyl)-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]tris(2H3)methylazanium iodide

• ChemBase ID: 168305
• Molecular Formular: C16H26IN3O6S
• Molecular Mass: 515.36361
• Monoisotopic Mass: 515.05870457
• SMILES: c1(n(cc(n1)C[C@@H]([N+](C)(C)C)C(=O)OC)C(=O)OCC)SC(=O)OCC.[I-]
• Canonical SMILES: CCOC(=O)n1cc(nc1SC(=O)OCC)C[C@@H]([N+](C)(C)C)C(=O)OC.[I-]
• InChI: InChI=1S/C16H26N3O6S.HI/c1-7-24-15(21)18-10-11(17-14(18)26-16(22)25-8-2)9-12(13(20)23-6)19(3,4)5;/h10,12H,7-9H2,1-6H3;1H/q+1;/p-1/t12-;/m1./s1
• InChIKey: CQVZBTBSURUDKC-UTONKHPSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-[1-(ethoxycarbonyl)-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]tris(^2H₃)methylazanium iodide
• IUPAC Traditional name: [(2R)-3-[1-(ethoxycarbonyl)-2-[(ethoxycarbonyl)sulfanyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]tris(^2H₃)methylazanium iodide
• Synonyms: (S)-1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-α-(methoxycarbonyl)-N,N,N-trimethyl-1H-imidazole-4-ethanaminium-d9 Iodide; N(Im)-Ethoxycarbonyl-S-ethoxycarbonyl L-Ergothioneine-d9 Methyl Ester Iodide

Database IDs

• PubChem SID: 162262437
• PubChem CID: 71316504

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1737843
• LogD (pH = 7.4): -2.173773
• Log P: -2.173773
• Molar Refractivity: 107.309 cm^3
• Polarizability: 38.050323 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran

DETAILS

Toronto Research Chemicals - E890477

Intermediate in the production of labelled L-Ergothioneine