(2S,3R,4R,5S,6R)-4-amino-2-{[(1S,3R)-4,6-diamino-3-{[(2S,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase编号: 119448
• 分子式: C18H37N5O9
• 平均质量: 467.51448
• 单一同位素质量: 467.25912779
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)N)O)O[C@@H]1C([C@H](O[C@@H]2O[C@H]([C@@H](C[C@@H]2N)O)CN)C(CC1N)N)O
• Canonical SMILES: NC[C@@H]1O[C@@H](O[C@@H]2C(N)CC([C@@H](C2O)O[C@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)N)O)N)[C@H](C[C@H]1O)N
• InChI: InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5?,6?,7-,8+,9-,10+,11+,12+,13+,14?,15+,16-,17-,18+/m0/s1
• InChIKey: NLVFBUXFDBBNBW-MYORXKIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6R)-4-amino-2-{[(1S,3R)-4,6-diamino-3-{[(2S,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC传统名: (2S,3R,4R,5S,6R)-4-amino-2-{[(1S,3R)-4,6-diamino-3-{[(2S,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
• 别名: (2S,3R,4R,5S,6R)-4-amino-2-(((1S,3R)-4,6-diamino-3-(((2S,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol

登记号

• PubChem SID: 162107599
• PubChem CID: 16394558

理论计算性质

• Acid pKa: 12.542545
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -20.344318
• LogD (pH = 7.4): -13.627587
• Log P: -6.4775004
• 摩尔折射率: 106.6949 cm^3
• 极化性: 45.42405 Å^3
• 极化表面积: 268.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false