1-[(2R,3R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 181667
• 分子式: C9H11N5O4
• 平均质量: 253.21474
• 单一同位素质量: 253.08110386
• SMILES: n1(c(=O)[nH]c(=O)cc1)[C@H]1[C@H](N=[N+]=[N-])C[C@H](O1)CO
• Canonical SMILES: [N-]=[N+]=N[C@@H]1C[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO
• InChI: InChI=1S/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6+,8+/m0/s1
• InChIKey: KLUJHYLVSBGISP-SHYZEUOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164237577
• PubChem CID: 452162

理论计算性质

• Acid pKa: 9.703812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0186756
• LogD (pH = 7.4): -1.0207764
• Log P: -0.904603
• 摩尔折射率: 57.761 cm^3
• 极化性: 21.888466 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds