2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

• ChemBase编号: 125636
• 分子式: C14H18N5O11P
• 平均质量: 463.293381
• 单一同位素质量: 463.07404305
• SMILES: O=C(O)CC(C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)(O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
• InChI: InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1
• InChIKey: OFBHPPMPBOJXRT-DPXQIYNJSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid
• IUPAC传统名: adenylosuccinate
• 别名: Adenylosuccinate

登记号

• CAS号: 19240-42-7
• PubChem SID: 162219986
• PubChem CID: 195; 440122
• CHEBI ID: 15919
• Chemspider ID: 389122
• 医学主题词(MeSH): Adenylosuccinate
• 维基百科标题: Adenylosuccinate

理论计算性质

• Acid pKa: 1.2210654
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -7.884303
• LogD (pH = 7.4): -11.924847
• Log P: -5.1595106
• 摩尔折射率: 96.1758 cm^3
• 极化性: 37.782154 Å^3
• 极化表面积: 246.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false