{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

• ChemBase编号: 133206
• 分子式: C18H27N6O13P
• 平均质量: 566.413141
• 单一同位素质量: 566.13737158
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)CO)OP(=O)(O)OCC1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O.N
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N.N
• InChI: InChI=1S/C18H24N5O13P.H3N/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30;/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30);1H3
• InChIKey: DSJMSCIPLSPGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
• IUPAC传统名: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
• 别名: CpU; Cytidylyl(3′→5′)uridine ammonium salt

登记号

• CAS号: 27552-97-2
• MDL号: MFCD00079094
• PubChem SID: 162227483; 24893196
• PubChem CID: 16219189

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 1.838451
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -6.7945924
• LogD (pH = 7.4): -6.8180523
• Log P: -4.530972
• 摩尔折射率: 114.2043 cm^3
• 极化性: 45.785603 Å^3
• 极化表面积: 263.24 Å^2

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