{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 132182
• 分子式: C19H25N8O11P
• 平均质量: 572.422561
• 单一同位素质量: 572.13804029
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)CO)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)O)O
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)18-13(31)14(7(3-28)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)
• InChIKey: ZLVJWOGZEAIPAO-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-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid
• 别名: ApC; Adenylyl(3′→5′)cytidine

登记号

• CAS号: 2382-66-3
• EC号: 219-187-7
• MDL号: MFCD00051280
• PubChem SID: 162226459; 24891235
• PubChem CID: 260395

理论计算性质

• Acid pKa: -5.445003
• 质子受体: 15
• 质子供体: 7
• LogD (pH = 5.5): -6.566292
• LogD (pH = 7.4): -6.493037
• Log P: -6.817601
• 摩尔折射率: 124.8343 cm^3
• 极化性: 49.398342 Å^3
• 极化表面积: 283.45 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%