N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide

• ChemBase编号: 192390
• 分子式: C13H18N4O7
• 平均质量: 342.30462
• 单一同位素质量: 342.11754894
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)NNC(=O)c1ccncc1
• Canonical SMILES: OC[C@H]1O[C@@H](NC(=O)NNC(=O)c2ccncc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18N4O7/c18-5-7-8(19)9(20)10(21)12(24-7)15-13(23)17-16-11(22)6-1-3-14-4-2-6/h1-4,7-10,12,18-21H,5H2,(H,16,22)(H2,15,17,23)/t7-,8+,9+,10-,12-/m1/s1
• InChIKey: KPGYIOMDVKQYDK-KZFLBEFCSA-N

名称和登记号

名称

• IUPAC标准名: N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide
• IUPAC传统名: N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide

登记号

• PubChem SID: 164248300
• PubChem CID: 16397835

理论计算性质

• Acid pKa: 9.302437
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -3.509008
• LogD (pH = 7.4): -3.5118754
• Log P: -3.5070672
• 摩尔折射率: 77.0809 cm^3
• 极化性: 30.292013 Å^3
• 极化表面积: 173.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds