(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

• ChemBase编号: 3207
• 分子式: C8H12N2O4
• 平均质量: 200.19188
• 单一同位素质量: 200.07970687
• SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C
• Canonical SMILES: OC[C@H]1[C@H](O)[C@H]([C@@H]2[C@H]1OC(=N2)N=C)O
• InChI: InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
• InChIKey: YJMIXNAZGREWGZ-REQIZBSHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
• IUPAC传统名: (3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
• 别名: 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

登记号

• PubChem SID: 46506930; 160966650
• PubChem CID: 46936709

理论计算性质

JChem

• Acid pKa: 13.121336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1500754
• LogD (pH = 7.4): -2.1494575
• Log P: -2.1494486
• 摩尔折射率: 44.9534 cm^3
• 极化性: 18.18454 Å^3
• 极化表面积: 94.64 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: -1.39
• LOG S: -1.23
• 溶解度: 1.18e+01 g/l

详细说明

DrugBank - DB03539

Drug information: experimental