({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid hydrate

• ChemBase编号: 154835
• 分子式: C8H16N3O7P
• 平均质量: 297.202301
• 单一同位素质量: 297.0725865
• SMILES: c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)(O)O.O
• Canonical SMILES: OC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O.O
• InChI: InChI=1S/C8H14N3O6P.H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);1H2/t6-;/m0./s1
• InChIKey: KLJYJZIIJLYJNN-RGMNGODLSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid hydrate
• IUPAC传统名: cidofovir hydrate
• 别名: (S)-HPMPC; Cidovir; (S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine; HPMPC; Vistide; Cidofovir hydrate

登记号

• CAS号: 113852-37-2(anhydrous)
• MDL号: MFCD17215968
• PubChem SID: 162248973
• PubChem CID: 23623650

理论计算性质

• Acid pKa: 1.0463051
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.5788546
• LogD (pH = 7.4): -4.7014484
• Log P: -2.9908068
• 摩尔折射率: 60.4279 cm^3
• 极化性: 23.452892 Å^3
• 极化表面积: 145.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: deionized water: ≥5 mg/mL (warmed)
• 外观: powder

安全信息

• 保存条件: desiccated; protect from light
• RTECS编号: SZ6545000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-38
• 安全公开号: 36-37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315
• GHS警示性声明: P301 + P310
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C8H14N3O6P · xH2O

详细说明

Sigma Aldrich - C5874

Frequently Asked Questions
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Biochem/physiol Actions
Selective inhibitor of viral DNA synthesis through the selective inhibition of viral DNA polymerase.