N-{3-[{3-[(4-Azido-2-nitrophenyl)amino]propyl}(methyl)amino]propyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide acetate (1:1)
[CAS# 96087-38-6]

Identification

• Name: N-{3-[{3-[(4-Azido-2-nitrophenyl)amino]propyl}(methyl)amino]propyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide acetate (1:1)
• Synonyms: Biotin {3-[3-(4-azido-2-nitroanilino)-N-methylpropylamino]propylamide} acetate; N-(4-Azido-2-nitrophenyl)-N'-(3-biotinylaminopropyl)-N'-methyl-1,3-propanediamine acetate; Photobiotin acetate
• Molecular Formula: C₂₅H₃₉N₉O₆S
• Molecular Weight: 593.70
• CAS Registry Number: 96087-38-6
• SMILES: O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)NCCCN(CCCNc3ccc(/N=[N+]=[N-])cc3[N+]([O-])=O)C.O=C(O)C
• InChI: 1S/C23H35N9O4S.C2H4O2/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22;1-2(3)4/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34);1H3,(H,3,4)/t18-,20-,22-;/m0./s1
• InChIKey: FFBLNTOMOSLSQM-AYEYRVMASA-N