{[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](13C)methoxy}phosphonic acid hydrate

• ChemBase编号: 169665
• 分子式: C6H16NO9P
• 平均质量: 283.12223003
• 单一同位素质量: 283.07639676
• SMILES: [13C@@H]1([13C@@H]([13C@@H]([13CH](O[13C@H]1[13CH2]OP(=O)(O)O)O)N)O)O.O
• Canonical SMILES: O[13CH]1O[13C@@H]([13CH2]OP(=O)(O)O)[13C@H]([13C@@H]([13C@@H]1N)O)O.O
• InChI: InChI=1S/C6H14NO8P.H2O/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);1H2/t2-,3-,4-,5-,6?;/m1./s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: WFVOZJAYZYVDTL-CBIGNMKJSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-^1^3C₅)oxan-2-yl](^1^3C)methoxy}phosphonic acid hydrate
• IUPAC传统名: [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-^1^3C₅)oxan-2-yl](^1^3C)methoxyphosphonic acid hydrate
• 别名: 2-Amino-2-deoxy-D-glucose-13C6 6-(Dihydrogen Phosphate) Hydrate; Glucosamine-13C6 6-Phosphate Hydrate; 2-Amino-2-deoxy-D-glucose-13C6 6-Phosphate Hydrate; 2-Amino-2-deoxyglucose-13C6 6-Phosphate Hydrate; 2-Amino-D-glucose-6-phosphate-13C6 Hydrate; D-Glucosamine-13C6 6-Phosphate Hydrate; D-Glucosamine-13C6 6-Phosphate Hydrate

登记号

• PubChem SID: 162263797
• PubChem CID: 71317090

理论计算性质

• Acid pKa: 1.22317
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -4.2442045
• LogD (pH = 7.4): -5.385255
• Log P: -4.1756725
• 摩尔折射率: 48.4538 cm^3
• 极化性: 20.562544 Å^3
• 极化表面积: 162.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - G515052

Labelled Galactosamine-6-phosphate. It was identified as a component of the coat of the Bacillus megaterium QM B1551 spore. It was one of the main constituents of the outermost layer of the spore coat, but it was absent from the other integuments includi

参考文献

• Dabich, D., et al.: J. Biol. Chem., 241, 415 (1966)
• Nasu M., et al.: Microb. Immunol., 28, 181 (1966)