2-amino-2-(hydroxymethyl)propane-1,3-diol; {[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

• ChemBase编号: 155255
• 分子式: C14H28N6O20P4
• 平均质量: 724.295364
• 单一同位素质量: 724.03088385
• SMILES: c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.OCC(CO)(CO)N
• InChI: InChI=1S/C10H17N5O17P4.C4H11NO3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21;5-4(1-6,2-7)3-8/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,19,20,21)(H3,11,13,14,18);6-8H,1-3,5H2/t3-,5-,6-,9-;/m1./s1
• InChIKey: ZEHPDAAYQIAYON-GWTDSMLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(hydroxymethyl)propane-1,3-diol; {[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
• IUPAC传统名: [({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid; tris buffer
• 别名: G-tetra-P; Guanosine 5′-tetraphosphate tris salt

登记号

• CAS号: 103213-27-0
• MDL号: MFCD00058646
• PubChem SID: 162249393
• PubChem CID: 71312109

理论计算性质

• Acid pKa: 1.3451104
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -13.062473
• LogD (pH = 7.4): -13.881358
• Log P: -4.02017
• 摩尔折射率: 108.1127 cm^3
• 极化性: 43.36113 Å^3
• 极化表面积: 341.34 Å^2
• 可自由旋转的化学键: 13
• 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: 20/21/22-68/20/21/22
• 安全公开号: 36/37
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H371
• GHS警示性声明: P260
• 保存温度: -20°C

产品相关信息

• 纯度: ~95%
• 生物来源: from Saccharomyces cerevisiae
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C10H17N5O17P4

详细说明

Sigma Aldrich - G8378

Biochem/physiol Actions
Guanosine 5′-tetraphosphate (G-tetra-P) may be used as a substrate to study the specificity and kinetics of polyphosphatases (triphosphate tunnel metalloenzymes (TTMs)) and exopolyphosphatases. Also used as an inhibitor to study the kinetics and mechanism of various guanylate cyclases. Guanosine 5′-tetraphosphate may be used in various studies with adenosine-5′-tetraphosphate.