(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

• ChemBase编号: 3397
• 分子式: C8H13NO4S
• 平均质量: 219.25812
• 单一同位素质量: 219.0565289
• SMILES: CC1=N[C@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1
• Canonical SMILES: OC[C@@H]1O[C@@H]2SC(=N[C@@H]2[C@@H]([C@H]1O)O)C
• InChI: InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
• InChIKey: DRHXTSWSUAJOJZ-GWVFRZDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• IUPAC传统名: (3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• 别名: 3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol

登记号

• PubChem SID: 46508064; 160966837
• PubChem CID: 46936781

理论计算性质

JChem

• Acid pKa: 12.806549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3701732
• LogD (pH = 7.4): -1.3699136
• Log P: -1.3699085
• 摩尔折射率: 50.3041 cm^3
• 极化性: 20.51053 Å^3
• 极化表面积: 82.28 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: -1.04
• LOG S: -1.07
• 溶解度: 1.86e+01 g/l

详细说明

DrugBank - DB03747

Drug information: experimental