4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 103188
• 分子式: C9H13N3O3
• 平均质量: 211.21782
• 单一同位素质量: 211.09569129
• SMILES: Nc1nc(=O)n(cc1)C1CCC(CO)O1
• Canonical SMILES: Nc1ccn(c(=O)n1)C1CCC(O1)CO
• InChI: InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)
• InChIKey: WREGKURFCTUGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: cytidine, 2',3'-dideoxy-
• 别名: 2′,3′-Dideoxycytidine-2′,3′-3H; Dideoxycytidine-3H; DDC; 2',3'-DIDEOXYCYTIDINE

登记号

• CAS号: 133525-08-3; 7481-89-2
• MDL号: MFCD00083287
• PubChem SID: 162090695; 24893310
• PubChem CID: 5718

理论计算性质

• Acid pKa: 14.673302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1882305
• LogD (pH = 7.4): -1.1882266
• Log P: -1.1882265
• 摩尔折射率: 52.2402 cm^3
• 极化性: 20.097618 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: buffered aqueous solution
• 熔点: 217°C

安全信息

• 保存条件: 0°C
• RTECS编号: HA3870000
• 欧盟危险性物质标志: R; 有毒(Toxic) (T)
• 联合国危险货物编号: 2910
• 德国WGK号: 3
• 联合国危险货物等级: 7
• 危险公开号: 61; R:45
• 安全公开号: 53-23-36/37/39-45; S:28-36/37/39-45-53
• RID/ADR: UN 2910 7
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%
• 标签扩展内容: 40-60 Ci/mmol
• 使用说明: sufficient for 100 tests (when used with anti-dideoxycytidine (Sigma Product No. D1787) as described in the product data sheet)

详细说明

MP Biomedicals - 02150878

Crystalline
Purity: 98%

Sigma Aldrich - D0914

Specificity
Tritiated (3H) dideoxycytidine is supplied ready-for-use in a double antibody radioimmunoassay. Contains less than 1 μCi of 3H-ddC in 10.5 ml.
Physical form
Solution in 0.1 M phosphate buffer, pH 7.4, containing 200 μg/ml rabbit IgG, protein stabilizers and 15 mM sodium azide.