{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine

• ChemBase编号: 131491
• 分子式: C20H30N5O12P
• 平均质量: 563.452261
• 单一同位素质量: 563.16285806
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)n1cc(c(=O)[nH]c1=O)C)O.N
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O.N
• InChI: InChI=1S/C20H27N4O12P.H3N/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30;/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30);1H3/t11-,12-,13+,14+,15+,16+;/m0./s1
• InChIKey: TUUIEHHWVRHMDA-JQQQFMHGSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine
• IUPAC传统名: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid amine
• 别名: TpT; Thymidylyl(3′→5′)thymidine ammonium salt

登记号

• CAS号: 1969-54-6
• MDL号: MFCD00058222
• PubChem SID: 24900567; 162225769
• PubChem CID: 13964157

理论计算性质

• Acid pKa: 1.8574744
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.8187463
• LogD (pH = 7.4): -3.8435993
• Log P: -1.4651355
• 摩尔折射率: 117.9179 cm^3
• 极化性: 47.373985 Å^3
• 极化表面积: 213.5 Å^2
• 可自由旋转的化学键: 8
• 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

产品相关信息

• 纯度: ~99%