triethylamine; {[(1S,2S,3S,4R,5S,6S)-2,4-bis({[dihydroxy(sulfanylidene)-λ5-phosphanyl]oxy})-3,5,6-trihydroxycyclohexyl]oxy}(sulfanylidene)phosphonous acid

• ChemBase编号: 155380
• 分子式: C12H30NO12P3S3
• 平均质量: 569.482383
• 单一同位素质量: 569.0142983
• SMILES: CCN(CC)CC.[C@@H]1([C@@H]([C@@H]([C@H]([C@H]([C@@H]1OP(=S)(O)O)O)OP(=S)(O)O)OP(=S)(O)O)O)O
• Canonical SMILES: O[C@@H]1[C@H](OP(=S)(O)O)[C@@H](OP(=S)(O)O)[C@H]([C@@H]([C@H]1O)OP(=S)(O)O)O.CCN(CC)CC
• InChI: InChI=1S/C6H15N.C6H15O12P3S3/c1-4-7(5-2)6-3;7-1-2(8)5(17-20(12,13)23)6(18-21(14,15)24)3(9)4(1)16-19(10,11)22/h4-6H2,1-3H3;1-9H,(H2,10,11,22)(H2,12,13,23)(H2,14,15,24)/t;1-,2-,3-,4+,5-,6-/m.0/s1
• InChIKey: CHNOMAKLECKVFU-UBYSSSKPSA-N

名称和登记号

名称

• IUPAC标准名: triethylamine; {[(1S,2S,3S,4R,5S,6S)-2,4-bis({[dihydroxy(sulfanylidene)-λ^5-phosphanyl]oxy})-3,5,6-trihydroxycyclohexyl]oxy}(sulfanylidene)phosphonous acid
• IUPAC传统名: [(1S,2S,3S,4R,5S,6S)-2,4-bis({[dihydroxy(sulfanylidene)-λ^5-phosphanyl]oxy})-3,5,6-trihydroxycyclohexyl]oxy(sulfanylidene)phosphonous acid; triethylamine
• 别名: L-chiro-Inositol 1,4,6-tris-phosphorothioate triethylammonium salt

登记号

• MDL号: MFCD00671783
• PubChem SID: 162249518; 24895932
• PubChem CID: 16219505

理论计算性质

• Acid pKa: 1.4918864
• 质子受体: 9
• 质子供体: 9
• LogD (pH = 5.5): -8.641027
• LogD (pH = 7.4): -11.417351
• Log P: -1.483099
• 摩尔折射率: 92.3664 cm^3
• 极化性: 38.387096 Å^3
• 极化表面积: 209.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL; methanol: >10 mg/mL
• 外观: light yellow-green solid

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

详细说明

Sigma Aldrich - I144

Biochem/physiol Actions
Selective inhibitor of myo-inositol.
Other Notes
The n value of the salt varies from 3 to 4 for each lot.