1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-(1-nitroso-1,2,3,6-tetrahydropyridin-2-yl)-1λ5-pyridin-1-ylium

• ChemBase编号: 175430
• 分子式: C16H19N3O7
• 平均质量: 365.33796
• 单一同位素质量: 365.12229996
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)[O-])[n+]1cccc(c1)C1CC=CCN1N=O)O)O)O
• Canonical SMILES: O=NN1CC=CCC1c1ccc[n+](c1)[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H19N3O7/c20-11-12(21)14(16(23)24)26-15(13(11)22)18-6-3-4-9(8-18)10-5-1-2-7-19(10)17-25/h1-4,6,8,10-15,20-22H,5,7H2/t10?,11-,12-,13+,14-,15+/m0/s1
• InChIKey: ZSTVXHPHMHRXKW-UKOUFMKDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-(1-nitroso-1,2,3,6-tetrahydropyridin-2-yl)-1λ^5-pyridin-1-ylium
• IUPAC传统名: 1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)-1λ^5-pyridin-1-ylium
• 别名: NAT-β-D-glucuronide; (R,S)-N-Nitroso Anatabine N-β-D-Glucuronide(Mixture of Diastereomers)

登记号

• PubChem SID: 164231340
• PubChem CID: 71751117

理论计算性质

• Acid pKa: 2.549559
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.016552
• LogD (pH = 7.4): -5.017006
• Log P: -4.946116
• 摩尔折射率: 99.803 cm^3
• 极化性: 33.863094 Å^3
• 极化表面积: 146.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N524755

A metabolite of Nitrosoanatabine.