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

• ChemBase编号: 103153
• 分子式: C9H14N3O8P
• 平均质量: 323.196521
• 单一同位素质量: 323.05185105
• SMILES: Nc1nc(=O)n(cc1)C1OC(CO)C(OP(=O)(O)O)C1O
• Canonical SMILES: OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
• InChIKey: UOOOPKANIPLQPU-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}phosphonic acid
• IUPAC传统名: cytidine-3'-monophosphate
• 别名: 3'-CMP; CYTIDINE-3'-MONOPHOSPHATE FREE ACID; 3′-CMP; 3′-Cytidylic acid; Cytidine 3′-monophosphate

登记号

• CAS号: 84-52-6
• EC号: 201-537-5
• MDL号: MFCD00006543
• PubChem SID: 24892359; 162103116
• PubChem CID: 256622

理论计算性质

• Acid pKa: 0.9248102
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.438055
• LogD (pH = 7.4): -6.7513933
• Log P: -3.2232413
• 摩尔折射率: 65.4177 cm^3
• 极化性: 26.073345 Å^3
• 极化表面积: 175.14 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

• 保存条件: 0°C
• 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: ≥98%; ~98%
• Empirical Formula (Hill Notation): C9H14N3O8P

详细说明

MP Biomedicals - 02150761

Free Acid
Purity: 98+%
White crystalline powder.