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

• ChemBase编号: 134246
• 分子式: C9H17N4O7P
• 平均质量: 324.227641
• 单一同位素质量: 324.08348553
• SMILES: c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N.N
• InChI: InChI=1S/C9H14N3O7P.H3N/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);1H3
• InChIKey: VCTPYSBTEURORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid amine
• IUPAC传统名: [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid amine
• 别名: 3′-dCMP; 2′-Deoxycytidine 3′-monophosphate ammonium salt

登记号

• CAS号: 102783-50-6
• MDL号: MFCD00058230
• PubChem SID: 162228523; 24894059
• PubChem CID: 16219267

理论计算性质

• Acid pKa: 1.1573411
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.485237
• LogD (pH = 7.4): -5.6634254
• Log P: -2.3395295
• 摩尔折射率: 63.907 cm^3
• 极化性: 25.347824 Å^3
• 极化表面积: 154.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

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: ≥97%

详细说明

Sigma Aldrich - D6897

Application
2′-Deoxycytidine 3′-monophosphate (3′-dCMP) and 3′-dCMPH are used as a model molecules to elucidate the mechanism(s) of the nascent stage of DNA strand breakage and to study nucleic acid base modifications by adduct formation.