trisodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate

• ChemBase编号: 103294
• 分子式: C10H13N5Na3O14P3
• 平均质量: 589.125913
• 单一同位素质量: 588.93649285
• SMILES: [Na+].[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])O)OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O14P3.3Na/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;3*+1/p-3
• InChIKey: KZRMTEVIDYXWQW-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate
• IUPAC传统名: tripotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonatooxyphosphonate
• 别名: GTP; GUANOSINE-5'-TRIPHOSPHATE

登记号

• CAS号: 36051-31-7
• EC号: 252-847-2
• PubChem SID: 162090575
• PubChem CID: 44134758

理论计算性质

• Acid pKa: 0.802243
• 质子受体: 14
• 质子供体: 5
• LogD (pH = 5.5): -10.341039
• LogD (pH = 7.4): -11.094108
• Log P: -3.6271124
• 摩尔折射率: 93.8747 cm^3
• 极化性: 38.17548 Å^3
• 极化表面积: 303.3 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

• 保存条件: 0°C

产品相关信息

• 纯度: 98-100%

详细说明

MP Biomedicals - 02151216

Trisodium Salt
White amorphous powder
Purity: 98-100%
Very highly purified
Some decomposition may occur in transit