6-{[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamoyl}-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate

• ChemBase编号: 156335
• 分子式: C46H58N3O10P
• 平均质量: 843.940581
• 单一同位素质量: 843.3859817
• SMILES: CC(C)N(C(C)C)P(OCCCCCCNC(=O)c1ccc2c(c1)C1(c3ccc(cc3Oc3c1ccc(c3)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC2=O)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C46H58N3O10P/c1-29(2)49(30(3)4)60(55-25-15-22-47)54-24-14-12-11-13-23-48-40(50)31-16-19-34-37(26-31)46(59-41(34)51)35-20-17-32(56-42(52)44(5,6)7)27-38(35)58-39-28-33(18-21-36(39)46)57-43(53)45(8,9)10/h16-21,26-30H,11-15,23-25H2,1-10H3,(H,48,50)
• InChIKey: MGPYJVWEJNTXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamoyl}-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate
• IUPAC传统名: 6-[(6-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}hexyl)carbamoyl]-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate
• 别名: 6-FAM-亚磷酰胺; 6-FAM-phosphoramidite

登记号

• CAS号: 204697-37-0
• MDL号: MFCD01940925
• PubChem SID: 24858140; 162250473
• PubChem CID: 58114954

理论计算性质

• Acid pKa: 14.00074
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 5.362759
• LogD (pH = 7.4): 6.904007
• Log P: 8.3653
• 摩尔折射率: 230.5673 cm^3
• 极化性: 89.06032 Å^3
• 极化表面积: 162.72 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 适用性: corresponds for fluorescence
• Empirical Formula (Hill Notation): C46H58N3O10P