{[2-({[hydroxy({[2-({[hydroxy({[2-({[hydroxy({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium

• ChemBase编号: 131056
• 分子式: C40H54N8NaO29P4
• 平均质量: 1257.777774
• 单一同位素质量: 1257.18448355
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)O.[Na]
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C40H54N8O29P4.Na/c1-17-9-45(37(54)41-33(17)50)29-5-21(25(13-49)70-29)75-79(61,62)68-15-27-23(7-31(72-27)47-11-19(3)35(52)43-39(47)56)77-81(65,66)69-16-28-24(8-32(73-28)48-12-20(4)36(53)44-40(48)57)76-80(63,64)67-14-26-22(74-78(58,59)60)6-30(71-26)46-10-18(2)34(51)42-38(46)55;/h9-12,21-32,49H,5-8,13-16H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,41,50,54)(H,42,51,55)(H,43,52,56)(H,44,53,57)(H2,58,59,60)
• InChIKey: AMHOPISQGQVUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-({[hydroxy({[2-({[hydroxy({[2-({[hydroxy({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium
• IUPAC传统名: {2-[({hydroxy[2-({[hydroxy({2-[({hydroxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl}oxy)phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl}oxyphosphonic acid sodium
• 别名: d(pT)2; Oligothymidylic acid d(pT)4 sodium salt

登记号

• CAS号: 159964-43-9
• PubChem SID: 162225334
• PubChem CID: 71308382

理论计算性质

• Acid pKa: 0.9103063
• 质子受体: 22
• 质子供体: 10
• LogD (pH = 5.5): -11.807195
• LogD (pH = 7.4): -13.058652
• Log P: -2.2808652
• 摩尔折射率: 253.8026 cm^3
• 极化性: 102.7232 Å^3
• 极化表面积: 488.83 Å^2
• 可自由旋转的化学键: 22
• 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
• 保存温度: -20°C

详细说明

Sigma Aldrich - O8760

Preparation Note
Prepared by automated DNA synthesis.