sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-[5-(2H3)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 161006
• 分子式: C16H20N5NaO10
• 平均质量: 465.34727
• 单一同位素质量: 465.11078615
• SMILES: [nH]1c(=O)c(cn(c1=O)[C@H]1C[C@@H]([C@H](O1)CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])N=[N+]=[N-])C.[Na+]
• Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)n1cc(C)c(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/C16H21N5O10.Na/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27;/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28);/q;+1/p-1/t6-,7+,8+,9-,10-,11+,12-,15+;/m0./s1
• InChIKey: ANFPIJBVCFGZOF-UACHAAAFSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-[5-(^2H₃)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-[5-(^2H₃)methyl-2,4-dioxo-3H-pyrimidin-1-yl]oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 3'-Azido-3'-deoxy-5'-O-β-D-glucopyranuronosyl-thymidine-d3 Monosodium Salt; AZT-d3 Glucuronide Sodium Salt; Zidovudine-d3 Glucuronide Sodium Salt; 3'-Azido-3'-deoxythymidine-methyl-d3 β-D-glucuronide, Sodium Salt

登记号

• PubChem SID: 162255141
• PubChem CID: 71313576

理论计算性质

• Acid pKa: 3.2377744
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -4.105065
• LogD (pH = 7.4): -5.303058
• Log P: -1.7492703
• 摩尔折射率: 104.8223 cm^3
• 极化性: 37.40936 Å^3
• 极化表面积: 207.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol (Sparingly); Water
• 外观: White to Tan Solid
• 熔点: >190°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - A825052

A deuterated metabolite of the potent and selective inhibitor of HIV-1 replication, AZT.This compounds contains Sodium Chloride. Water content not determined.