tetrakis(cyclohexanamine) {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid hydrate

• ChemBase编号: 132118
• 分子式: C30H68N4O13P2
• 平均质量: 754.827442
• 单一同位素质量: 754.42581152
• SMILES: C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O.O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.O
• InChI: InChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1
• InChIKey: DMUBREKUECBHKK-KMWDTYPGSA-N

名称和登记号

名称

• IUPAC标准名: tetrakis(cyclohexanamine) {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid hydrate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid tetrakis(cyclohexylamine) hydrate
• 别名: α-D-Glucose 1,6-diphosphate tetra(cyclohexylammonium) salt hydrate; Glc-1,6-PP.4CHA; α-D-Glucose 1,6-bisphosphate tetra(cyclohexylammonium) salt hydrate

登记号

• CAS号: 71662-13-0
• EC号: 275-777-4
• MDL号: MFCD00167199
• PubChem SID: 24895234; 162226395
• PubChem CID: 16219424

理论计算性质

• Acid pKa: 0.88676584
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -8.068952
• LogD (pH = 7.4): -10.269987
• Log P: -3.1796713
• 摩尔折射率: 57.6692 cm^3
• 极化性: 24.468803 Å^3
• 极化表面积: 203.44 Å^2
• 可自由旋转的化学键: 5
• 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: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - G7137

Preparation Note
Enzymatically prepared.

Sigma Aldrich - G5875

Quality
Synthetic