tetrasodium {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl phosphonato]oxy}(phosphonatooxy)phosphinate

• ChemBase编号: 133728
• 分子式: C10H12N5Na4O11P3
• 平均质量: 563.109543
• 单一同位素质量: 562.93369324
• SMILES: C[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2N)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: C[C@H]1O[C@H](C[C@@H]1OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])n1cnc2c1ncnc2N.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O11P3.4Na/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15;;;;/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);;;;/q;4*+1/p-4/t5-,6+,7-;;;;/m1..../s1
• InChIKey: BKMXLPGGJURCPM-DNGRLYOHSA-J

名称和登记号

名称

• IUPAC标准名: tetrasodium {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl phosphonato]oxy}(phosphonatooxy)phosphinate
• IUPAC传统名: tetrasodium [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl phosphonato]oxy(phosphonatooxy)phosphinate
• 别名: 2′,5′-Dideoxy-3′-ATP; 2′,5′-Dideoxyadenosine 3′-triphosphate; 2′,5′-Dideoxyadenosine 3′-triphosphate tetrasodium salt

登记号

• MDL号: MFCD11044462
• PubChem SID: 162228005; 24724456
• PubChem CID: 16078966

理论计算性质

• Acid pKa: 0.89300984
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): -7.894003
• LogD (pH = 7.4): -8.5225115
• Log P: -4.0546308
• 摩尔折射率: 88.2731 cm^3
• 极化性: 36.698494 Å^3
• 极化表面积: 249.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble24 mg/mL
• 外观: off-white, powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: >91% (HPLC)

详细说明

Sigma Aldrich - D0939

Biochem/physiol Actions
Potent inhibitor of adenylyl cyclase. Not cell-permeable. IC50 = 40 nM in detergent-dispersed rat brain preparation.