[({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 2827
• 分子式: C18H22N6O10P2
• 平均质量: 544.349002
• 单一同位素质量: 544.08726419
• SMILES: CNc1ccccc1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O)OP(=O)(O)O)n1cnc2c1ncnc2N
• Canonical SMILES: CNc1ccccc1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14-/m1/s1
• InChIKey: QPKUEBLEGWBRHC-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: Mant-Adp

登记号

• PubChem SID: 46506974; 160966275
• PubChem CID: 46936581

理论计算性质

JChem

• Acid pKa: 1.5706652
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -3.5796409
• LogD (pH = 7.4): -4.1624417
• Log P: -1.8574463
• 摩尔折射率: 123.4465 cm^3
• 极化性: 47.47062 Å^3
• 极化表面积: 230.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.19
• LOG S: -2.46
• 溶解度: 1.91e+00 g/l

详细说明

DrugBank - DB03126

Drug information: experimental