({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

• ChemBase编号: 133602
• 分子式: C10H16N5NaO12P3
• 平均质量: 514.171393
• 单一同位素质量: 513.99060015
• SMILES: c1nc(c2c(n1)n(cn2)C1C(CC(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N.[Na]
• Canonical SMILES: OC1CC(OC1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.[Na]
• InChI: InChI=1S/C10H16N5O12P3.Na/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19;/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)
• InChIKey: MBTNWZIUBSWCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium
• IUPAC传统名: cordycepin triphosphate sodium
• 别名: 3′-Deoxyadenosine 5′-triphosphate; 3′-dATP; 3′-deoxy-ATP; Cordycepin 5′-triphosphate sodium salt

登记号

• CAS号: 71997-32-5
• MDL号: MFCD00057015
• PubChem SID: 24893135; 162227879
• PubChem CID: 16219180

理论计算性质

• Acid pKa: 0.8953028
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -9.13951
• LogD (pH = 7.4): -9.779501
• Log P: -5.3072786
• 摩尔折射率: 94.7172 cm^3
• 极化性: 37.90987 Å^3
• 极化表面积: 258.9 Å^2
• 可自由旋转的化学键: 8
• 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: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38-40
• 安全公开号: 22-26-36-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H332-H335-H351
• GHS警示性声明: P261-P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ~97%

详细说明

Sigma Aldrich - C9137

Biochem/physiol Actions
Cordycepin 5′-triphosphate is incorporated into nucleic acid by poly(A) polymerase. Because it lacks a 3′-hydroxyl group chain production it can be used for 3′-end labeling of RNA.