disodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

• ChemBase编号: 102238
• 分子式: C10H11N4Na2O8P
• 平均质量: 392.169641
• 单一同位素质量: 392.01098852
• SMILES: [Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1nc[nH]c2=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2
• InChIKey: AANLCWYVVNBGEE-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• IUPAC传统名: dipotassium [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• 别名: Disodium inosinate; 5'-Inosinic acid disodium salt hydrate; I-5'-P; IMP; Inosinic Acid; INOSINE-5'-MONOPHOSPHATE DISODIUM SALT HYDRATE; INOSINE-5'-MONOPHOSPHATE SODIUM SALT

登记号

• CAS号: 4691-65-0
• EC号: 225-146-4
• PubChem SID: 162088086
• PubChem CID: 13254455

理论计算性质

• Acid pKa: 1.3175144
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.9257581
• 摩尔折射率: 69.961296 cm^3
• 极化性: 27.51385 Å^3
• 极化表面积: 181.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 175°C

安全信息

• 保存条件: 0°C
• RTECS编号: NM7519500
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39

产品相关信息

• 纯度: 98-100%

详细说明

MP Biomedicals - 02100758

From Muscle
Sodium Salt
Crystalline

MP Biomedicals - 02102050

Disodium Salt
White crystalline powder
Purity: 98-100%