{[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({hydroxy[(2,3,4-trihydroxy-5-oxopentyl)oxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 131408
• 分子式: C15H24N5O17P3
• 平均质量: 639.295643
• 单一同位素质量: 639.03800422
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)OP(=O)(O)O)N
• Canonical SMILES: O=CC(C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O)O)O)O
• InChI: InChI=1S/C15H24N5O17P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(36-38(26,27)28)11(25)8(35-15)3-34-40(31,32)37-39(29,30)33-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-25H,2-3H2,(H,29,30)(H,31,32)(H2,16,17,18)(H2,26,27,28)
• InChIKey: BMXYKOARLSJJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({hydroxy[(2,3,4-trihydroxy-5-oxopentyl)oxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: [2-(6-aminopurin-9-yl)-4-hydroxy-5-[({hydroxy[hydroxy(2,3,4-trihydroxy-5-oxopentyl)oxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
• 别名: ATP-Ribose; 2′-Monophosphoadenosine 5′-diphosphoribose sodium salt

登记号

• CAS号: 53595-18-9
• MDL号: MFCD00056997
• PubChem SID: 162225686
• PubChem CID: 5045307

理论计算性质

• Acid pKa: 0.6552709
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): -11.836791
• LogD (pH = 7.4): -13.536343
• Log P: -7.2650733
• 摩尔折射率: 123.4184 cm^3
• 极化性: 50.02537 Å^3
• 极化表面积: 345.89 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-36/38
• 安全公开号: 24-45
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H332
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C