disodium 1-(2-nitrophenyl)ethyl [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphonate

• ChemBase编号: 133831
• 分子式: C18H21N6Na2O15P3
• 平均质量: 700.291363
• 单一同位素质量: 700.00731245
• SMILES: CC(c1ccccc1[N+](=O)[O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OC(c2ccccc2[N+](=O)[O-])C)[O-])[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C18H23N6O15P3.2Na/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23;;/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21);;/q;2*+1/p-2/t9?,12-,14-,15-,18-;;/m1../s1
• InChIKey: DWGOHIKVVKFGGU-DZHDPEGHSA-L

名称和登记号

名称

• IUPAC标准名: disodium 1-(2-nitrophenyl)ethyl [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphonate
• IUPAC传统名: disodium 1-(2-nitrophenyl)ethyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxyphosphonate
• 别名: “Caged” ATP; Adenosine 5′-triphosphate γ-(1-[2-nitrophenyl]ethyl) ester sodium salt

登记号

• CAS号: 171800-68-3
• MDL号: MFCD00077294
• PubChem SID: 162228108; 24890911
• PubChem CID: 16211021

理论计算性质

• Acid pKa: 0.8971109
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): -7.3313107
• LogD (pH = 7.4): -7.7208924
• Log P: -3.523246
• 摩尔折射率: 134.4093 cm^3
• 极化性: 53.59529 Å^3
• 极化表面积: 319.61 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

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: ≥95%

详细说明

Sigma Aldrich - A4803

Application
Adenosine 5′-triphosphate γ-(1-[2-nitrophenyl]ethyl) ester (“Caged” ATP) is used as a photolyzing substrate of luciferase-mediated firefly bioluminescence and other ATP-dependent photolytic processes. Caged ATP has also been used to study the dynamics of ATP-driven linear molecular motors such as myosin Va.