[({[5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid sodium

• ChemBase编号: 134397
• 分子式: C10H15N5NaO9P2
• 平均质量: 434.191492
• 单一同位素质量: 434.02426963
• SMILES: c1nc(c2c(n1)n(cn2)C1CC(C(O1)COP(=O)(O)OP(=O)(O)O)O)N.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N.[Na]
• InChI: InChI=1S/C10H15N5O9P2.Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)
• InChIKey: AFTCSXNKCDNKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({[5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid sodium
• IUPAC传统名: deoxyadenosine diphosphate sodium
• 别名: dADP; 2′-Deoxyadenosine 5′-di-phos-phate sodium salt

登记号

• CAS号: 72003-83-9
• EC号: 276-280-5
• MDL号: MFCD00083610
• PubChem SID: 24893990; 162228673
• PubChem CID: 16219262

理论计算性质

• Acid pKa: 1.7714913
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -6.2366734
• LogD (pH = 7.4): -6.771135
• Log P: -4.0828977
• 摩尔折射率: 83.4307 cm^3
• 极化性: 33.125523 Å^3
• 极化表面积: 212.37 Å^2
• 可自由旋转的化学键: 6
• 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: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25-36/37/38
• 安全公开号: 22-26-36-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)

详细说明

Sigma Aldrich - D6000

Application
2′-Deoxyadenosine 5′-diphosphate (dADP) may be used for the synthesis of deoxyadenylate oligonucleotides with enzymes such as polynucleotide phosphorylase from Escherichia coli. dADP is used as an inhibitor of bacterial poly(A) polymerase. DeoxyADP may be use as an alternative substrate or inhibitor for studies of ATPase and DNA and RNA polymerase specificity.