[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

• ChemBase编号: 3362
• 分子式: C10H14N5O10PS
• 平均质量: 427.284421
• 单一同位素质量: 427.0198993
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7+,10+/m0/s1
• InChIKey: IRLPACMLTUPBCL-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
• IUPAC传统名: @adenosine-5'-phosphosulfate
• 别名: Adenosine-5'-Phosphosulfate

登记号

• PubChem SID: 160966803; 46507829
• PubChem CID: 46936762

理论计算性质

JChem

• Acid pKa: -2.0508664
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -7.1484666
• LogD (pH = 7.4): -7.2098045
• Log P: -5.762138
• 摩尔折射率: 84.0603 cm^3
• 极化性: 34.250423 Å^3
• 极化表面积: 229.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.64
• LOG S: -2.11
• 溶解度: 3.29e+00 g/l

详细说明

DrugBank - DB03708

• Drug Groups: experimental
• Description: 5'-Adenylic acid, monoanhydride with sulfuric acid. The initial compound formed by the action of ATP sulfurylase on sulfate ions after sulfate uptake. Synonyms: adenosine sulfatophosphate; APS. [PubChem]