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

• ChemBase编号: 103157
• 分子式: C18H28N7O12P
• 平均质量: 565.428381
• 单一同位素质量: 565.153356
• SMILES: N.Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OC2C(O)C(OC2CO)n2ccc(N)nc2=O)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N.N
• InChI: InChI=1S/C18H25N6O12P.H3N/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30);1H3
• InChIKey: JGKVVMBBXIPZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine
• IUPAC传统名: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine
• 别名: CpC; CYTIDYLYL-(3'→5')-CYTIDINE

登记号

• CAS号: 27552-98-3
• PubChem SID: 162090324
• PubChem CID: 14228837

理论计算性质

• Acid pKa: 2.2690625
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -7.176549
• LogD (pH = 7.4): -7.1981835
• Log P: -5.245006
• 摩尔折射率: 116.1835 cm^3
• 极化性: 46.36358 Å^3
• 极化表面积: 272.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: ~95%

详细说明

MP Biomedicals - 02150767

Ammonium Salt
Purity: ∼95%