(2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid

• ChemBase编号: 3055
• 分子式: C10H18FNO8
• 平均质量: 299.2502232
• 单一同位素质量: 299.10164476
• SMILES: N[C@@H](CC[C@@H](O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@]([C@@H]1O)(O)F)O[C@@H](CC[C@@H](C(=O)O)N)O
• InChI: InChI=1S/C10H18FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-7,9,13-15,18H,1-3,12H2,(H,16,17)/t4-,5+,6-,7+,9+,10-/m0/s1
• InChIKey: RIKLYUCLKNWIRM-IZLJMQPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid
• IUPAC传统名: (2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid
• 别名: Modified Ribosylated Glutamyl Ester

登记号

• PubChem SID: 46504619; 160966501
• PubChem CID: 46936654

理论计算性质

JChem

• Acid pKa: 1.7850822
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.4741015
• LogD (pH = 7.4): -4.5221515
• Log P: -4.4738135
• 摩尔折射率: 59.2285 cm^3
• 极化性: 24.574066 Å^3
• 极化表面积: 162.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.53
• LOG S: -0.2
• 溶解度: 1.91e+02 g/l

详细说明

DrugBank - DB03371

Drug information: experimental