N-{1-[(2S,3S,4S,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)-3-[(tert-butyldimethylsilyl)oxy]oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide

• ChemBase编号: 288946
• 分子式: C47H64N5O9PSi
• 平均质量: 902.098421
• 单一同位素质量: 901.42109182
• SMILES: CC(N(C(C)C)P(O[C@H]1[C@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)O[C@H](n2ccc(NC(=O)C)nc2=O)[C@H]1O[Si](C)(C(C)(C)C)C)OCCC#N)C
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)O[C@H]1[C@H](COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)O[C@@H]([C@H]1O[Si](C(C)(C)C)(C)C)n1ccc(nc1=O)NC(=O)C
• InChI: InChI=1S/C47H64N5O9PSi/c1-32(2)52(33(3)4)62(58-30-16-28-48)60-42-40(59-44(43(42)61-63(11,12)46(6,7)8)51-29-27-41(49-34(5)53)50-45(51)54)31-57-47(35-17-14-13-15-18-35,36-19-23-38(55-9)24-20-36)37-21-25-39(56-10)26-22-37/h13-15,17-27,29,32-33,40,42-44H,16,30-31H2,1-12H3,(H,49,50,53,54)/t40-,42-,43-,44-,62?/m0/s1
• InChIKey: QKWKXYVKGFKODW-ZYRNLWDWSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2S,3S,4S,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)-3-[(tert-butyldimethylsilyl)oxy]oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
• IUPAC传统名: N-{1-[(2S,3S,4S,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-2-yl]-2-oxopyrimidin-4-yl}acetamide
• 别名: Ac-rC Phosphoramidite

登记号

• CAS号: 121058-88-6
• PubChem SID: 180674477
• PubChem CID: 70700204

理论计算性质

• Acid pKa: 13.204964
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): 4.9889503
• LogD (pH = 7.4): 6.522822
• Log P: 7.992
• 摩尔折射率: 241.2245 cm^3
• 极化性: 96.21427 Å^3
• 极化表面积: 153.41 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%