(2R,3S,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,6S,7R)-7-amino-6-{[(1R,2R,3R,4R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol

• ChemBase编号: 184402
• 分子式: C21H41N5O11
• 平均质量: 539.57714
• 单一同位素质量: 539.28025716
• SMILES: C12O[C@H](O[C@H]3[C@@H]([C@@H]([C@@H](C[C@H]3N)N)O)O)[C@@H](CC2O[C@@H]([C@H]([C@H]1O)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)N)O)O)N
• Canonical SMILES: CN[C@@H]1[C@H](OC2C([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@H](N)C[C@H]([C@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)N
• InChI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6-,7-,8?,9-,10-,11+,12-,13+,14-,15-,16+,17-,18?,19+,20-,21-/m1/s1
• InChIKey: XZNUGFQTQHRASN-DBRWMKBVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,6S,7R)-7-amino-6-{[(1R,2R,3R,4R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol
• IUPAC传统名: (2R,3S,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,6S,7R)-7-amino-6-{[(1R,2R,3R,4R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol

登记号

• PubChem SID: 164240312
• PubChem CID: 16395964

理论计算性质

• Acid pKa: 12.28959
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -20.033087
• LogD (pH = 7.4): -12.852177
• Log P: -6.5081105
• 摩尔折射率: 120.9143 cm^3
• 极化性: 51.61567 Å^3
• 极化表面积: 283.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds