bis(1-[(3S,5S,6S)-3-carbamimidamido-4-{[(2R,4S,5S)-3-{[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine); tris(sulfuric acid)

• ChemBase编号: 192910
• 分子式: C42H88N14O36S3
• 平均质量: 1461.41532
• 单一同位素质量: 1460.46477821
• SMILES: C1([C@]([C@@H](O[C@H]1OC1[C@H](C(C([C@@H]([C@H]1O)O)NC(=N)N)O)NC(=N)N)C)(O)CO)O[C@H]1C([C@H]([C@H](C(O1)CO)O)O)NC.C1([C@]([C@@H](O[C@H]1OC1[C@H](C(C([C@@H]([C@H]1O)O)NC(=N)N)O)NC(=N)N)C)(O)CO)O[C@H]1C([C@H]([C@H](C(O1)CO)O)O)NC.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OCC1O[C@@H](OC2[C@H](OC3[C@H](O)[C@@H](O)C(C([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@@]2(O)CO)C)C([C@H]([C@H]1O)O)NC.OCC1O[C@@H](OC2[C@H](OC3[C@H](O)[C@@H](O)C(C([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@@]2(O)CO)C)C([C@H]([C@H]1O)O)NC
• InChI: InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6?,7?,8-,9?,10-,11?,12-,13+,14-,15?,16?,17-,18-,21-;;;/m00.../s1
• InChIKey: CZWJCQXZZJHHRH-ZZVJBZTQSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-[(3S,5S,6S)-3-carbamimidamido-4-{[(2R,4S,5S)-3-{[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine); tris(sulfuric acid)
• IUPAC传统名: bis(1-[(3S,5S,6S)-3-carbamimidamido-4-{[(2R,4S,5S)-3-{[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine); tris(sulfuric acid)

登记号

• PubChem SID: 164248820
• PubChem CID: 52993760

理论计算性质

• Acid pKa: 12.219626
• 质子受体: 19
• 质子供体: 15
• LogD (pH = 5.5): -14.309652
• LogD (pH = 7.4): -12.557682
• Log P: -7.4748745
• 摩尔折射率: 150.4536 cm^3
• 极化性: 53.031017 Å^3
• 极化表面积: 334.59 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 1,5 H2SO4
• 分类: Genuine Natural Compounds