1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione hydrate

• ChemBase编号: 155823
• 分子式: C4H5N5O3
• 平均质量: 171.1142
• 单一同位素质量: 171.03923905
• SMILES: c12c([nH]c(=O)[nH]c1=O)nn[nH]2.O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)nn[nH]2.O
• InChI: InChI=1S/C4H3N5O2.H2O/c10-3-1-2(8-9-7-1)5-4(11)6-3;/h(H3,5,6,7,8,9,10,11);1H2
• InChIKey: VKEGPGRANAWNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione hydrate
• IUPAC传统名: 8-azaxanthine hydrate
• 别名: 2,6-Dihydroxy-8-azapurine; 8-Azaxanthine monohydrate

登记号

• CAS号: 1468-26-4
• EC号: 215-992-2
• MDL号: MFCD00150528
• Beilstein号: 10424
• PubChem SID: 24847186; 162249961
• PubChem CID: 6409639

理论计算性质

• Acid pKa: 5.1687727
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.640585
• LogD (pH = 7.4): -1.6864951
• Log P: -0.16528562
• 摩尔折射率: 36.0115 cm^3
• 极化性: 11.757485 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: XZ5950000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C4H3N5O2 · H2O

详细说明

Sigma Aldrich - 11460

Application
8-Azaxanthine monohydrate has been used to determine the crystal and molecular structure of 1,3-dimethyl-8-azaxanthine (HDAX) monohydrate by X-ray diffraction.