ethyl 6,8,8-trimethyl-2-oxo-9-(3-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}propyl)-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridine-3-carboxylate

• ChemBase ID: 155906
• Molecular Formular: C37H53N5O7S
• Molecular Mass: 711.91102
• Monoisotopic Mass: 711.36657006
• SMILES: CCOC(=O)c1cc2cc3c(cc2oc1=O)N(C(CC3C)(C)C)CCCC(=O)NCCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2
• Canonical SMILES: CCOC(=O)c1cc2cc3C(C)CC(N(c3cc2oc1=O)CCCC(=O)NCCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)(C)C
• InChI: InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)
• InChIKey: LPVYZZMUDCZDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8,8-trimethyl-2-oxo-9-(3-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}propyl)-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridine-3-carboxylate
• IUPAC Traditional name: atto 425 biotin derivative
• Synonyms: Biotin-Atto 425; Atto 425-Biotin

Database IDs

• MDL Number: MFCD04974818
• PubChem SID: 24857234; 162250044
• PubChem CID: 16211840

CALCULATED PROPERTIES

• Acid pKa: 13.490352
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.6791122
• LogD (pH = 7.4): 3.6900818
• Log P: 3.6902237
• Molar Refractivity: 194.2551 cm^3
• Polarizability: 74.78161 Å^3
• Polar Surface Area: 155.17 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 437 nm; λem 483 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C37H53N5O7S

DETAILS

Sigma Aldrich - 28616

General description
Atto 425 is a new label with high quantum yield (0.90) as well as sufficient stoke′s shift (excitation maximum 436 nm, emission maximum 484 nm). It is optimized for excitation with argon laser, and is characterized by high photostability. It does nearly not show cis-trans-isomerization, which limits brightness and reproducibility for many other dyes.