{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid

• ChemBase编号: 105945
• 分子式: C10H14N5Na2O14P3
• 平均质量: 567.144083
• 单一同位素质量: 566.95454861
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O[Na])OP(=O)(O)O[Na])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: [Na]OP(=O)(OP(=O)(O[Na])O)OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1nc(N)[nH]c2=O)O
• InChI: InChI=1S/C10H16N5O14P3.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2
• InChIKey: FIZIYLKEXVIRHJ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid
• IUPAC传统名: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[hydroxy(sodiooxy)phosphoryl]oxy(sodiooxy)phosphoryl}oxy)phosphinic acid
• 别名: GTP; GUANOSINE-5'-TRIPHOSPHATE DISODIUM SALT

登记号

• CAS号: 56001-37-7
• EC号: 259-940-7
• PubChem SID: 162092684
• PubChem CID: 44134756

理论计算性质

• Acid pKa: 0.09506764
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -6.718992
• LogD (pH = 7.4): -6.7559767
• Log P: -2.042598
• 摩尔折射率: 94.811 cm^3
• 极化性: 42.281693 Å^3
• 极化表面积: 272.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 206-207°C

安全信息

• 保存条件: 0°C, Desiccate

产品相关信息

• 纯度: ≥90%

详细说明

MP Biomedicals - 02195213

(GTP) Disodium Salt Purity: >90% Enzymatically prepared by phosphorylation of 5'-GMP.