2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

• ChemBase编号: 1470
• 分子式: C5H4N4O3
• 平均质量: 168.11026
• 单一同位素质量: 168.02834001
• SMILES: O=c1[nH]c(=O)c2c([nH]1)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
• InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC传统名: uric acid
• 别名: 2,6,8-三羟基嘌呤; 尿酸; 2,6,8-Trioxypurine; URIC ACID FREE ACID; 2,6,8-Trihydroxypurine; Uric acid; 7,9-Dihydro-1H-Purine-2,6,8(3H)-trione; 1H-Purine-2,6,8-triol; 2,6,8-Trioxopurine; Lithic Acid; NSC 3975; Purine-2,6,8(1H,3H,9H)-trione; Uric Acid; 7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione

登记号

• CAS号: 69-93-2
• EC号: 200-720-7
• MDL号: MFCD00005712
• Beilstein号: 156158
• PubChem SID: 24900634; 160964929; 46505972; 24900620
• PubChem CID: 1175

理论计算性质

JChem

• Acid pKa: 7.614509
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.5473273
• LogD (pH = 7.4): -1.7376761
• Log P: -1.5441929
• 摩尔折射率: 45.6286 cm^3
• 极化性: 13.321943 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.12
• LOG S: -1.98
• 溶解度: 1.76e+00 g/l

分子性质

理化性质

• 溶解度: 0.06 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• 外观: crystalline
• 熔点: > 300°C (Decomposes); >300 °C(lit.)
• 密度: 1.89 g/ml
• 疏水性(logP): -2.17 [NAHUM,A & HORVATH,C (1980)]

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: YU7050080
• 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: ~99%; ≥98.0% (HPLC); ≥99%; ≥99% (HPLC)
• 级别: purum
• 燃烧残渣: ≤0.1%
• 杂质: ≤0.005% Phosphorus (P)
• 痕量阳离子: Al: ≤0.005%; Ca: ≤0.01%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.05%; Mg: ≤0.001%; Na: ≤0.1%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• 产品线: BioXtra
• Empirical Formula (Hill Notation): C5H4N4O3

详细说明

MP Biomedicals - 02103215

Free Acid
Purity: ~99%
Crystalline
Although this crystalline material is of high purity, the crystals are still an off-white color.

DrugBank - DB01696

Drug information: experimental

Sigma Aldrich - U2625

包装
1 kg in poly bottle
25, 100 g in poly bottle

Toronto Research Chemicals - U829200

Uric Acid is a heterocyclcic compound that is created when purine nucleotides are broken down of by the human body. High blood concetration of Uric Acid is known as hyperuricemia and is often associated with a wide range of disorders and medical conditio

参考文献

• Heinig, M. et al.: Cle. Clin. J. Med., 73, 1059 (2006)
• Glantzounis, G.K. et al.: Curr. Pharmac. Des., 11, 4145 (2006)
• Dehghan, A. et al.: Diab. Care, 31, 361 (2006)
• Nakagawa, T. et al.: Am. J. Physiol. Renal Physiol., 290, F625 (2006)