N-[1,3-bis({[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]-2-[2-(2-{2-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]ethoxy}ethoxy)ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide

• ChemBase编号: 162114
• 分子式: C46H70F3N7O19S
• 平均质量: 1114.1437096
• 单一同位素质量: 1113.43992872
• SMILES: c1cc(c(cc1C1(N=N1)C(F)(F)F)OCCOCCOCCNC(=O)CCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)C(=O)NC(CO[C@H]1[C@@H]([C@@H](C(O[C@H]1CO)O)O)O)CO[C@H]1[C@@H]([C@@H](C(O[C@H]1CO)O)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1OCC(NC(=O)c1ccc(cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)C1(N=N1)C(F)(F)F)CO[C@@H]1[C@H](CO)OC([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C46H70F3N7O19S/c47-46(48,49)45(55-56-45)24-9-10-26(41(65)52-25(21-72-39-29(19-57)74-42(66)37(63)35(39)61)22-73-40-30(20-58)75-43(67)38(64)36(40)62)28(18-24)71-17-16-70-15-14-69-13-12-51-33(60)7-2-1-5-11-50-32(59)8-4-3-6-31-34-27(23-76-31)53-44(68)54-34/h9-10,18,25,27,29-31,34-40,42-43,57-58,61-64,66-67H,1-8,11-17,19-23H2,(H,50,59)(H,51,60)(H,52,65)(H2,53,54,68)/t25?,27?,29-,30-,31?,34?,35-,36-,37+,38+,39-,40-,42?,43?/m1/s1
• InChIKey: LAPBPDOPZPGXFE-IUMQPKKASA-N

名称和登记号

名称

• IUPAC标准名: N-[1,3-bis({[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]-2-[2-(2-{2-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]ethoxy}ethoxy)ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide
• IUPAC传统名: N-[1,3-bis({[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]-2-[2-(2-{2-[6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]ethoxy}ethoxy)ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• 别名: PEG-biotincap-ATB-BMPA; N-[2-[2-[2-[(N-Biotinyl-caproylamino)-ethoxy)ethoxyl]-4-[2-(trifluoromethyl)-3H-diazirin-3-yl]benzoyl]-1,3-bis(mannopyranosyl-4-yloxy)-2-propylamine

登记号

• CAS号: 207971-25-3
• PubChem SID: 162256249
• PubChem CID: 71314004

理论计算性质

• Acid pKa: 11.003256
• 质子受体: 21
• 质子供体: 13
• LogD (pH = 5.5): -2.9015825
• LogD (pH = 7.4): -2.9016893
• Log P: -2.901581
• 摩尔折射率: 255.5997 cm^3
• 极化性: 100.712 Å^3
• 极化表面积: 379.6 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 81-83°C

安全信息

• 保存条件: Hygroscopic, Store under Inert atmosphere -20°C Freezer

详细说明

Toronto Research Chemicals - B395740

A cross-linking, biotin-labelled compound used as an exofacial probe for the human erythrocyte glucose transport system. The compound is impermeable and photolabeling can be confined to the discrete plasma membrane pool of glucose transporters.

参考文献

• Holman, G.D., et al.: J. Biol. Chem., 265, 30, 18172 (1990)
• Holman, G.D., et al.: Biochem. J., 269, 615 (1990)