(5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol

• ChemBase编号: 2040
• 分子式: C6H10N4O4
• 平均质量: 202.168
• 单一同位素质量: 202.07020482
• SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)c2nnnn12
• Canonical SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@@H](c2n1nnn2)O
• InChI: InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1
• InChIKey: UCJXQRFJERKPOZ-KLVWXMOXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol
• IUPAC传统名: @nojirimycine tetrazole
• 别名: (5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine; Nojirimycine Tetrazole

登记号

• PubChem SID: 46506623; 160965495; 46507507
• PubChem CID: 46936338

理论计算性质

JChem

• Acid pKa: 12.054078
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1920452
• LogD (pH = 7.4): -3.1920547
• Log P: -3.192045
• 摩尔折射率: 55.3413 cm^3
• 极化性: 16.626745 Å^3
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.08
• LOG S: -0.63
• 溶解度: 4.78e+01 g/l

详细说明

DrugBank - DB02294

Drug information: experimental

DrugBank - DB02471

Drug information: experimental