1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-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

• ChemBase编号: 183091
• 分子式: C21H41N7O12
• 平均质量: 583.58994
• 单一同位素质量: 583.28131979
• SMILES: [C@H]1([C@@]([C@@H](O[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=N)N)O)NC(=N)N)C)(O)CO)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
• InChI: InChI=1S/C21H41N7O12/c1-5-21(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/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,21+/m0/s1
• InChIKey: ASXBYYWOLISCLQ-PELKERTCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-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
• IUPAC传统名: 1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-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

登记号

• PubChem SID: 164239001
• PubChem CID: 16395614

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: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds